(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C76H108F2N12O7S2 — CID 160692589

IUPAC(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1NCCN1CCCCC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)O)SC1c1cccc(F)c1NCCN1CCCCC1.O=C1Nc2ccccc2CCN1C1CCNCC1
InChIInChI=1S/C38H53FN6O3S.C24H36FN3O3S.C14H19N3O/c1-38(2,3)17-24-45-35(47)32(49-36(45)29-11-9-12-30(39)34(29)40-18-25-42-19-7-4-8-20-42)26-33(46)43-21-15-28(16-22-43)44-23-14-27-10-5-6-13-31(27)41-37(44)48;1-24(2,3)10-14-28-22(31)19(16-20(29)30)32-23(28)17-8-7-9-18(25)21(17)26-11-15-27-12-5-4-6-13-27;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h5-6,9-13,28,32,36,40H,4,7-8,14-26H2,1-3H3,(H,41,48);7-9,19,23,26H,4-6,10-16H2,1-3H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18)/t32-,36?;19-,23?;/m00./s1
InChIKeyRPPCYEOTYCACFD-MLEPCGETSA-N
MW1403.91 g/mol
LogP12.98
Rot. Bonds20

About (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one

(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 160692589) has the molecular formula C76H108F2N12O7S2 and a molecular weight of 1403.91 g/mol. Its IUPAC name is (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID160692589
Molecular FormulaC76H108F2N12O7S2
Molecular Weight1403.91 g/mol
Exact Mass1402.79
IUPAC Name(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1NCCN1CCCCC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)O)SC1c1cccc(F)c1NCCN1CCCCC1.O=C1Nc2ccccc2CCN1C1CCNCC1
InChIInChI=1S/C38H53FN6O3S.C24H36FN3O3S.C14H19N3O/c1-38(2,3)17-24-45-35(47)32(49-36(45)29-11-9-12-30(39)34(29)40-18-25-42-19-7-4-8-20-42)26-33(46)43-21-15-28(16-22-43)44-23-14-27-10-5-6-13-31(27)41-37(44)48;1-24(2,3)10-14-28-22(31)19(16-20(29)30)32-23(28)17-8-7-9-18(25)21(17)26-11-15-27-12-5-4-6-13-27;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h5-6,9-13,28,32,36,40H,4,7-8,14-26H2,1-3H3,(H,41,48);7-9,19,23,26H,4-6,10-16H2,1-3H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18)/t32-,36?;19-,23?;/m00./s1
InChIKeyRPPCYEOTYCACFD-MLEPCGETSA-N
XLogP12.98
TPSA205.48 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.91
LogP ≤ 512.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 25206004
bis((5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one);(5S)-3-(3,3-dimethylbutyl)-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 162234360
3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59554908
3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 161412200
2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59554919
(5S)-3-[2-(4-fluorophenyl)ethyl]-2-(3-fluoro-2-piperazin-1-ylphenyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 25205175
3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59554991
(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(cyclohexylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 25205511
2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 158554337
(5R)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(2-methoxyethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 25206156
(5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 157285059
2-(2-chloro-6-fluorophenyl)-3-(3-methylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59555032

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 160692589) is (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cccc(F)c1NCCN1CCCCC1.CC(C)(C)CCN1C(=O)[C@H](CC(=O)O)SC1c1cccc(F)c1NCCN1CCCCC1.O=C1Nc2ccccc2CCN1C1CCNCC1.
What is the InChIKey of (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is RPPCYEOTYCACFD-MLEPCGETSA-N. The full InChI is InChI=1S/C38H53FN6O3S.C24H36FN3O3S.C14H19N3O/c1-38(2,3)17-24-45-35(47)32(49-36(45)29-11-9-12-30(39)34(29)40-18-25-42-19-7-4-8-20-42)26-33(46)43-21-15-28(16-22-43)44-23-14-27-10-5-6-13-31(27)41-37(44)48;1-24(2,3)10-14-28-22(31)19(16-20(29)30)32-23(28)17-8-7-9-18(25)21(17)26-11-15-27-12-5-4-6-13-27;18-14-16-13-4-2-1-3-11(13)7-10-17(14)12-5-8-15-9-6-12/h5-6,9-13,28,32,36,40H,4,7-8,14-26H2,1-3H3,(H,41,48);7-9,19,23,26H,4-6,10-16H2,1-3H3,(H,29,30);1-4,12,15H,5-10H2,(H,16,18)/t32-,36?;19-,23?;/m00./s1.
What are the key properties of (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 1403.91 g/mol, XLogP of 12.98, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;2-[(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-piperidin-1-ylethylamino)phenyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid;3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 160692589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).