N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide

C12H17N3O2S — CID 97212820

IUPACN-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCNC(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C12H17N3O2S/c1-13-12(17)15-6-3-5-14(7-8-15)11(16)10-4-2-9-18-10/h2,4,9H,3,5-8H2,1H3,(H,13,17)
InChIKeyYWEQZADZELQROG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.24
Rot. Bonds1

About N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide

N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 97212820) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID97212820
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCNC(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C12H17N3O2S/c1-13-12(17)15-6-3-5-14(7-8-15)11(16)10-4-2-9-18-10/h2,4,9H,3,5-8H2,1H3,(H,13,17)
InChIKeyYWEQZADZELQROG-UHFFFAOYSA-N
XLogP1.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 47127631
N-cyclopropyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 71931543
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
N-phenyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 51186037
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
[(3S)-3-(methylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 94475795
3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid
CID 2810886
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 65466438
4-(thiophene-2-carbonyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 121496273

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide (CID 97212820) is N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide is CNC(=O)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YWEQZADZELQROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-13-12(17)15-6-3-5-14(7-8-15)11(16)10-4-2-9-18-10/h2,4,9H,3,5-8H2,1H3,(H,13,17).
What are the key properties of N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide?
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 97212820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).