(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C17H21N5O2S — CID 163293332

IUPAC(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1nnc(C)s1
InChIInChI=1S/C17H21N5O2S/c1-4-10(2)14-15(23)18-13-8-6-5-7-12(13)9-22(14)17(24)19-16-21-20-11(3)25-16/h5-8,10,14H,4,9H2,1-3H3,(H,18,23)(H,19,21,24)/t10-,14-/m0/s1
InChIKeyTXCQKSBWJMFBMZ-HZMBPMFUSA-N
MW359.46 g/mol
LogP3.25
Rot. Bonds3

About (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163293332) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID163293332
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1nnc(C)s1
InChIInChI=1S/C17H21N5O2S/c1-4-10(2)14-15(23)18-13-8-6-5-7-12(13)9-22(14)17(24)19-16-21-20-11(3)25-16/h5-8,10,14H,4,9H2,1-3H3,(H,18,23)(H,19,21,24)/t10-,14-/m0/s1
InChIKeyTXCQKSBWJMFBMZ-HZMBPMFUSA-N
XLogP3.25
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163293332) is (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)Nc1nnc(C)s1.
What is the InChIKey of (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is TXCQKSBWJMFBMZ-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-4-10(2)14-15(23)18-13-8-6-5-7-12(13)9-22(14)17(24)19-16-21-20-11(3)25-16/h5-8,10,14H,4,9H2,1-3H3,(H,18,23)(H,19,21,24)/t10-,14-/m0/s1.
What are the key properties of (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
(3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 359.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-butan-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163293332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).