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

C20H18N4O4S — CID 51042996

IUPAC3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)sc2c1
InChIInChI=1S/C20H18N4O4S/c1-28-11-6-7-14-16(10-11)29-20(23-14)24-17(25)9-8-15-19(27)21-13-5-3-2-4-12(13)18(26)22-15/h2-7,10,15H,8-9H2,1H3,(H,21,27)(H,22,26)(H,23,24,25)/t15-/m0/s1
InChIKeyJHJGUXJLFAMSQI-HNNXBMFYSA-N
MW410.46 g/mol
LogP2.77
Rot. Bonds5

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

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 51042996) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID51042996
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)sc2c1
InChIInChI=1S/C20H18N4O4S/c1-28-11-6-7-14-16(10-11)29-20(23-14)24-17(25)9-8-15-19(27)21-13-5-3-2-4-12(13)18(26)22-15/h2-7,10,15H,8-9H2,1H3,(H,21,27)(H,22,26)(H,23,24,25)/t15-/m0/s1
InChIKeyJHJGUXJLFAMSQI-HNNXBMFYSA-N
XLogP2.77
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 39378008
methyl 2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]-5-(2-phenylethyl)-1,3-thiazole-4-carboxylate
CID 97487774
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide
CID 122170060
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 75356808
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 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) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is COc1ccc2nc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)sc2c1.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is JHJGUXJLFAMSQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-28-11-6-7-14-16(10-11)29-20(23-14)24-17(25)9-8-15-19(27)21-13-5-3-2-4-12(13)18(26)22-15/h2-7,10,15H,8-9H2,1H3,(H,21,27)(H,22,26)(H,23,24,25)/t15-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 410.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 51042996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).