[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone

C15H17Cl2NOS — CID 97315628

IUPAC[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C([C@@H]1C[C@H]1c1cccc(Cl)c1Cl)N1CCCSCC1
InChIInChI=1S/C15H17Cl2NOS/c16-13-4-1-3-10(14(13)17)11-9-12(11)15(19)18-5-2-7-20-8-6-18/h1,3-4,11-12H,2,5-9H2/t11-,12+/m0/s1
InChIKeyRPJQSFGUOKPZID-NWDGAFQWSA-N
MW330.28 g/mol
LogP4.06
Rot. Bonds2

About [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone

[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 97315628) has the molecular formula C15H17Cl2NOS and a molecular weight of 330.28 g/mol. Its IUPAC name is [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID97315628
Molecular FormulaC15H17Cl2NOS
Molecular Weight330.28 g/mol
Exact Mass329.04
IUPAC Name[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C([C@@H]1C[C@H]1c1cccc(Cl)c1Cl)N1CCCSCC1
InChIInChI=1S/C15H17Cl2NOS/c16-13-4-1-3-10(14(13)17)11-9-12(11)15(19)18-5-2-7-20-8-6-18/h1,3-4,11-12H,2,5-9H2/t11-,12+/m0/s1
InChIKeyRPJQSFGUOKPZID-NWDGAFQWSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(1S,2R)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 95620484
[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 52910524
[2-(2,3-dichlorophenyl)cyclopropyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576628
[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 95151146
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]methanone
CID 124691738
1-[2-(2,3-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119356326
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,3-dichlorophenyl)cyclopropyl]methanone;hydrochloride
CID 120814867
[(1R,2R)-2-(2-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 124695333
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(2,3-dichlorophenyl)cyclopropyl]methanone
CID 120746803
2-[(2R)-4-[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 124704951
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(2,3-dichlorophenyl)cyclopropyl]methanone;hydrochloride
CID 120746802
[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropyl]-[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 99806782

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone (CID 97315628) is [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone is O=C([C@@H]1C[C@H]1c1cccc(Cl)c1Cl)N1CCCSCC1.
What is the InChIKey of [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is RPJQSFGUOKPZID-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H17Cl2NOS/c16-13-4-1-3-10(14(13)17)11-9-12(11)15(19)18-5-2-7-20-8-6-18/h1,3-4,11-12H,2,5-9H2/t11-,12+/m0/s1.
What are the key properties of [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 330.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 97315628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).