2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C19H16N4O4S — CID 51048655

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)sc2c1
InChIInChI=1S/C19H16N4O4S/c1-27-10-6-7-13-15(8-10)28-19(22-13)23-16(24)9-14-18(26)20-12-5-3-2-4-11(12)17(25)21-14/h2-8,14H,9H2,1H3,(H,20,26)(H,21,25)(H,22,23,24)/t14-/m0/s1
InChIKeyKKVLVEXFVWSEJW-AWEZNQCLSA-N
MW396.43 g/mol
LogP2.38
Rot. Bonds4

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 51048655) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID51048655
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)sc2c1
InChIInChI=1S/C19H16N4O4S/c1-27-10-6-7-13-15(8-10)28-19(22-13)23-16(24)9-14-18(26)20-12-5-3-2-4-11(12)17(25)21-14/h2-8,14H,9H2,1H3,(H,20,26)(H,21,25)(H,22,23,24)/t14-/m0/s1
InChIKeyKKVLVEXFVWSEJW-AWEZNQCLSA-N
XLogP2.38
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 51042996
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 51044310
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 99871086
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1H-phthalazin-1-yl)acetamide
CID 74647316
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 51043522
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 51836525
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 97263551
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 75531803
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methylbenzimidazol-5-yl)acetamide
CID 71754800
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 39378008
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 51048655) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)sc2c1.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is KKVLVEXFVWSEJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-27-10-6-7-13-15(8-10)28-19(22-13)23-16(24)9-14-18(26)20-12-5-3-2-4-11(12)17(25)21-14/h2-8,14H,9H2,1H3,(H,20,26)(H,21,25)(H,22,23,24)/t14-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 51048655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).