2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone

C15H19ClN2O2S — CID 110806581

IUPAC2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)s1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C15H19ClN2O2S/c16-13-5-4-12(21-13)10-14(19)17-6-1-7-18(9-8-17)15(20)11-2-3-11/h4-5,11H,1-3,6-10H2
InChIKeyFAGRFFCOLRSZLW-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.41
Rot. Bonds3

About 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone

2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110806581) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110806581
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)s1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C15H19ClN2O2S/c16-13-5-4-12(21-13)10-14(19)17-6-1-7-18(9-8-17)15(20)11-2-3-11/h4-5,11H,1-3,6-10H2
InChIKeyFAGRFFCOLRSZLW-UHFFFAOYSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(5-chlorothiophen-2-yl)acetyl]-N-cyclopentyl-1,4-diazepane-1-carboxamide
CID 110813840
N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813839
1-[2-(5-chlorothiophen-2-yl)acetyl]piperidine-4-carboxamide
CID 110767679
2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816949
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813837
2-(5-chlorothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82130418
1-(azetidin-1-yl)-3-(5-chlorothiophen-2-yl)propan-1-one
CID 60559847
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815872
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110806562
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110806605
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 60937005

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone (CID 110806581) is 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccc(Cl)s1)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FAGRFFCOLRSZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-13-5-4-12(21-13)10-14(19)17-6-1-7-18(9-8-17)15(20)11-2-3-11/h4-5,11H,1-3,6-10H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone?
2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 326.85 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110806581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).