1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one

C10H13ClN2OS — CID 115102062

IUPAC1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(c2ccc(Cl)s2)C1=O
InChIInChI=1S/C10H13ClN2OS/c1-7-10(14)13(6-2-5-12-7)9-4-3-8(11)15-9/h3-4,7,12H,2,5-6H2,1H3
InChIKeyAVTWHKDYVHUWQO-UHFFFAOYSA-N
MW244.75 g/mol
LogP2.12
Rot. Bonds1

About 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one

1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one (PubChem CID 115102062) has the molecular formula C10H13ClN2OS and a molecular weight of 244.75 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one
PubChem CID115102062
Molecular FormulaC10H13ClN2OS
Molecular Weight244.75 g/mol
Exact Mass244.04
IUPAC Name1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(c2ccc(Cl)s2)C1=O
InChIInChI=1S/C10H13ClN2OS/c1-7-10(14)13(6-2-5-12-7)9-4-3-8(11)15-9/h3-4,7,12H,2,5-6H2,1H3
InChIKeyAVTWHKDYVHUWQO-UHFFFAOYSA-N
XLogP2.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 52.12
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-Chloro-4-methylthiophen-2-yl)-3-(methylamino)pyrrolidin-2-one
CID 53652345
1-(5-Chlorothiophen-2-yl)-3-(methylamino)pyrrolidin-2-one
CID 53767482
2-[(5-Chlorothiophen-2-yl)amino]acetamide
CID 115259703
N-(5-chlorothiophen-2-yl)-N-(2,6-dioxopiperidin-3-yl)pentanamide
CID 156408855
3-[(5-Chlorothiophen-2-yl)-methylamino]piperidine-2,6-dione
CID 175831682
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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one (CID 115102062) is 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one is CC1NCCCN(c2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one?
The InChIKey is AVTWHKDYVHUWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2OS/c1-7-10(14)13(6-2-5-12-7)9-4-3-8(11)15-9/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one?
1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one has a molecular weight of 244.75 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 115102062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).