(4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H23N5O3S2 — CID 41104201

IUPAC(4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(NC[C@H]2CCCO2)s1
InChIInChI=1S/C19H23N5O3S2/c1-12-9-16(25)21-14-6-2-3-7-15(14)24(12)17(26)11-28-19-23-22-18(29-19)20-10-13-5-4-8-27-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,20,22)(H,21,25)/t12-,13-/m1/s1
InChIKeyJAUPHXOFFPEHPI-CHWSQXEVSA-N
MW433.56 g/mol
LogP2.98
Rot. Bonds6

About (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 41104201) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID41104201
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name(4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(NC[C@H]2CCCO2)s1
InChIInChI=1S/C19H23N5O3S2/c1-12-9-16(25)21-14-6-2-3-7-15(14)24(12)17(26)11-28-19-23-22-18(29-19)20-10-13-5-4-8-27-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,20,22)(H,21,25)/t12-,13-/m1/s1
InChIKeyJAUPHXOFFPEHPI-CHWSQXEVSA-N
XLogP2.98
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[5-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640057
(4S)-5-[2-[[5-(2-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40862269
4-[(2S)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9292596
2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 25496574
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258771
(4R)-5-[2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40968813
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 40968604
1-(3-methylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258766
6-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 9292462
5-[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 24592987
1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 5236735

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 41104201) is (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(NC[C@H]2CCCO2)s1.
What is the InChIKey of (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is JAUPHXOFFPEHPI-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-12-9-16(25)21-14-6-2-3-7-15(14)24(12)17(26)11-28-19-23-22-18(29-19)20-10-13-5-4-8-27-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,20,22)(H,21,25)/t12-,13-/m1/s1.
What are the key properties of (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 433.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-5-[2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 41104201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).