4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one

C9H11ClN2OS — CID 115100480

IUPAC4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCNCCN1c1ccc(Cl)s1
InChIInChI=1S/C9H11ClN2OS/c10-7-1-2-9(14-7)12-6-5-11-4-3-8(12)13/h1-2,11H,3-6H2
InChIKeyLDBUTYYQFGUCIW-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.73
Rot. Bonds1

About 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one

4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one (PubChem CID 115100480) has the molecular formula C9H11ClN2OS and a molecular weight of 230.72 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one
PubChem CID115100480
Molecular FormulaC9H11ClN2OS
Molecular Weight230.72 g/mol
Exact Mass230.03
IUPAC Name4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCNCCN1c1ccc(Cl)s1
InChIInChI=1S/C9H11ClN2OS/c10-7-1-2-9(14-7)12-6-5-11-4-3-8(12)13/h1-2,11H,3-6H2
InChIKeyLDBUTYYQFGUCIW-UHFFFAOYSA-N
XLogP1.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-Chlorothiophen-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101440
1-(5-Chlorothiophen-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101570
1-(5-Chlorothiophen-2-yl)-3-(methylamino)pyrrolidin-2-one
CID 53767482
2-[(5-Chlorothiophen-2-yl)amino]acetamide
CID 115259703
1-(5-Chlorothiophen-2-yl)-1,4-diazepane
CID 80279446
2-Amino-1-[4-(5-chlorothiophen-2-yl)piperazin-1-yl]ethanone
CID 82484285
N-(5-chlorothiophen-2-yl)-2-(methylamino)acetamide
CID 83532442
1-(5-Chlorothiophen-2-yl)piperazin-2-one
CID 83705092
1-(5-Chlorothiophen-2-yl)-3-methylpiperazin-2-one
CID 83711932
1-(5-Chlorothiophen-2-yl)-4-(methylamino)pyrrolidin-2-one
CID 84139510
1-(5-Chlorothiophen-2-yl)-4-(ethylamino)pyrrolidin-2-one
CID 84158387
1-(5-Chlorothiophen-2-yl)-4-(propan-2-ylamino)pyrrolidin-2-one
CID 84183986

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one (CID 115100480) is 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one is O=C1CCNCCN1c1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one?
The InChIKey is LDBUTYYQFGUCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2OS/c10-7-1-2-9(14-7)12-6-5-11-4-3-8(12)13/h1-2,11H,3-6H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one?
4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one has a molecular weight of 230.72 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 115100480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).