[1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

C21H24ClNO2S — CID 99878852

IUPAC[1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(N1CCS[C@@H](c2ccco2)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C21H24ClNO2S/c22-17-7-5-16(6-8-17)21(10-1-2-11-21)20(24)23-12-9-19(26-15-13-23)18-4-3-14-25-18/h3-8,14,19H,1-2,9-13,15H2/t19-/m1/s1
InChIKeyYRRJWQXYUOPDPC-LJQANCHMSA-N
MW389.95 g/mol
LogP5.45
Rot. Bonds3

About [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone

[1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (PubChem CID 99878852) has the molecular formula C21H24ClNO2S and a molecular weight of 389.95 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
PubChem CID99878852
Molecular FormulaC21H24ClNO2S
Molecular Weight389.95 g/mol
Exact Mass389.12
IUPAC Name[1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(N1CCS[C@@H](c2ccco2)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C21H24ClNO2S/c22-17-7-5-16(6-8-17)21(10-1-2-11-21)20(24)23-12-9-19(26-15-13-23)18-4-3-14-25-18/h3-8,14,19H,1-2,9-13,15H2/t19-/m1/s1
InChIKeyYRRJWQXYUOPDPC-LJQANCHMSA-N
XLogP5.45
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.95
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone (CID 99878852) is [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is O=C(N1CCS[C@@H](c2ccco2)CC1)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is YRRJWQXYUOPDPC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24ClNO2S/c22-17-7-5-16(6-8-17)21(10-1-2-11-21)20(24)23-12-9-19(26-15-13-23)18-4-3-14-25-18/h3-8,14,19H,1-2,9-13,15H2/t19-/m1/s1.
What are the key properties of [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone?
[1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 389.95 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopentyl]-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99878852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).