(5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one

C32H44N6O3S2 — CID 25207607

IUPAC(5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one
SMILESCC(C)(C)CN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cnc(C2CCNCC2)s1
InChIInChI=1S/C32H44N6O3S2/c1-32(2,3)20-38-29(40)25(43-30(38)26-19-34-28(42-26)22-8-13-33-14-9-22)18-27(39)36-15-11-23(12-16-36)37-17-10-21-6-4-5-7-24(21)35-31(37)41/h4-7,19,22-23,25,30,33H,8-18,20H2,1-3H3,(H,35,41)/t25-,30?/m0/s1
InChIKeySLGYRQUQBRXNFE-SUHMBNCMSA-N
MW624.88 g/mol
LogP5.07
Rot. Bonds6

About (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one

(5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one (PubChem CID 25207607) has the molecular formula C32H44N6O3S2 and a molecular weight of 624.88 g/mol. Its IUPAC name is (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one
PubChem CID25207607
Molecular FormulaC32H44N6O3S2
Molecular Weight624.88 g/mol
Exact Mass624.29
IUPAC Name(5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one
SMILESCC(C)(C)CN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cnc(C2CCNCC2)s1
InChIInChI=1S/C32H44N6O3S2/c1-32(2,3)20-38-29(40)25(43-30(38)26-19-34-28(42-26)22-8-13-33-14-9-22)18-27(39)36-15-11-23(12-16-36)37-17-10-21-6-4-5-7-24(21)35-31(37)41/h4-7,19,22-23,25,30,33H,8-18,20H2,1-3H3,(H,35,41)/t25-,30?/m0/s1
InChIKeySLGYRQUQBRXNFE-SUHMBNCMSA-N
XLogP5.07
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.88
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-(cyclopropylmethyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-1,3-thiazolidin-4-one;molecular hydrogen
CID 158348881
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
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
(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
(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
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
(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
(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
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
4-(3,3-dimethylbutyl)-2-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,8-dithia-4-azaspiro[4.5]decan-3-one;molecular hydrogen
CID 159797893

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one (CID 25207607) is (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one is CC(C)(C)CN1C(=O)[C@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)SC1c1cnc(C2CCNCC2)s1.
What is the InChIKey of (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one?
The InChIKey is SLGYRQUQBRXNFE-SUHMBNCMSA-N. The full InChI is InChI=1S/C32H44N6O3S2/c1-32(2,3)20-38-29(40)25(43-30(38)26-19-34-28(42-26)22-8-13-33-14-9-22)18-27(39)36-15-11-23(12-16-36)37-17-10-21-6-4-5-7-24(21)35-31(37)41/h4-7,19,22-23,25,30,33H,8-18,20H2,1-3H3,(H,35,41)/t25-,30?/m0/s1.
What are the key properties of (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one?
(5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one has a molecular weight of 624.88 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-2-(2-piperidin-4-yl-1,3-thiazol-5-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 25207607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).