N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

C18H18ClN3O3S — CID 166338582

IUPACN-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESCc1csc(C(=O)CNC(=O)c2cccc3c2NC(C)CC(=O)N3)c1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-9-8-26-17(15(9)19)13(23)7-20-18(25)11-4-3-5-12-16(11)21-10(2)6-14(24)22-12/h3-5,8,10,21H,6-7H2,1-2H3,(H,20,25)(H,22,24)
InChIKeyZCEPSTZJMIDGDZ-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.47
Rot. Bonds4

About N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (PubChem CID 166338582) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
PubChem CID166338582
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESCc1csc(C(=O)CNC(=O)c2cccc3c2NC(C)CC(=O)N3)c1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-9-8-26-17(15(9)19)13(23)7-20-18(25)11-4-3-5-12-16(11)21-10(2)6-14(24)22-12/h3-5,8,10,21H,6-7H2,1-2H3,(H,20,25)(H,22,24)
InChIKeyZCEPSTZJMIDGDZ-UHFFFAOYSA-N
XLogP3.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[2-[ethyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide
CID 8718771
N-cyclopropyl-2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]benzamide
CID 9403530
N-cyclopropyl-2-[[2-(1-thiophen-2-ylethylamino)acetyl]amino]benzamide
CID 16306811
2-methyl-4-oxo-N-propyl-1-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499285
N-cyclopropyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide
CID 8965093
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-N-cyclopropylbenzamide
CID 9203860
N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
CID 56723483
5-Fluoro-4-methyl-2-[[2-[methyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]amino]benzamide
CID 72120421
N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 11882874
3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 44073086
2,5-dioxo-4-propan-2-yl-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 53384171
4-benzyl-2,5-dioxo-N-(thiophen-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 53384181

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (CID 166338582) is N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is Cc1csc(C(=O)CNC(=O)c2cccc3c2NC(C)CC(=O)N3)c1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The InChIKey is ZCEPSTZJMIDGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-9-8-26-17(15(9)19)13(23)7-20-18(25)11-4-3-5-12-16(11)21-10(2)6-14(24)22-12/h3-5,8,10,21H,6-7H2,1-2H3,(H,20,25)(H,22,24).
What are the key properties of N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide has a molecular weight of 391.88 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylthiophen-2-yl)-2-oxoethyl]-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is sourced from PubChem (CID 166338582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).