4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide

C15H22ClN3O2S — CID 110813837

IUPAC4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H22ClN3O2S/c1-2-6-17-15(21)19-8-3-7-18(9-10-19)14(20)11-12-4-5-13(16)22-12/h4-5H,2-3,6-11H2,1H3,(H,17,21)
InChIKeyFPUMJNBPBWGQOJ-UHFFFAOYSA-N
MW343.88 g/mol
LogP2.60
Rot. Bonds4

About 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide

4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 110813837) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID110813837
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H22ClN3O2S/c1-2-6-17-15(21)19-8-3-7-18(9-10-19)14(20)11-12-4-5-13(16)22-12/h4-5H,2-3,6-11H2,1H3,(H,17,21)
InChIKeyFPUMJNBPBWGQOJ-UHFFFAOYSA-N
XLogP2.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813839
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-cyclopentyl-1,4-diazepane-1-carboxamide
CID 110813840
2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 110806581
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 51084818
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568
N-propyl-4-[2-(2,4,5-trimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813895
N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813853
2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816949
2-(5-chlorothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82130418
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(propylamino)ethanone
CID 60687899
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965
1-(azetidin-1-yl)-3-(5-chlorothiophen-2-yl)propan-1-one
CID 60559847

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide (CID 110813837) is 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is FPUMJNBPBWGQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2S/c1-2-6-17-15(21)19-8-3-7-18(9-10-19)14(20)11-12-4-5-13(16)22-12/h4-5H,2-3,6-11H2,1H3,(H,17,21).
What are the key properties of 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide?
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 343.88 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).