bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone

C33H44N2OS2 — CID 73011714

IUPACbis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CN2CCSCC2)cc1C1CCCC1)c1ccc(CN2CCSCC2)cc1C1CCCC1
InChIInChI=1S/C33H44N2OS2/c36-33(29-11-9-25(23-34-13-17-37-18-14-34)21-31(29)27-5-1-2-6-27)30-12-10-26(24-35-15-19-38-20-16-35)22-32(30)28-7-3-4-8-28/h9-12,21-22,27-28H,1-8,13-20,23-24H2
InChIKeyIMOVEQOUPHZZOA-UHFFFAOYSA-N
MW548.86 g/mol
LogP7.33
Rot. Bonds8

About bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone

bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone (PubChem CID 73011714) has the molecular formula C33H44N2OS2 and a molecular weight of 548.86 g/mol. Its IUPAC name is bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone
PubChem CID73011714
Molecular FormulaC33H44N2OS2
Molecular Weight548.86 g/mol
Exact Mass548.29
IUPAC Namebis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CN2CCSCC2)cc1C1CCCC1)c1ccc(CN2CCSCC2)cc1C1CCCC1
InChIInChI=1S/C33H44N2OS2/c36-33(29-11-9-25(23-34-13-17-37-18-14-34)21-31(29)27-5-1-2-6-27)30-12-10-26(24-35-15-19-38-20-16-35)22-32(30)28-7-3-4-8-28/h9-12,21-22,27-28H,1-8,13-20,23-24H2
InChIKeyIMOVEQOUPHZZOA-UHFFFAOYSA-N
XLogP7.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[2-cyclopentyl-4-(piperidin-1-ylmethyl)phenyl]methanone
CID 73011712
bis[2-cyclopentyl-4-(morpholin-4-ylmethyl)phenyl]methanone
CID 73011711
cyclohexyl-[3-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24725004
4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029750
(2,4-difluorophenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724541
(2-chlorophenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724527
(3,5-dimethylphenyl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724523
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280
2-amino-4-(thiomorpholin-4-ylmethyl)phenol
CID 43375800
2-(cyclopropylmethylamino)-N-[2-methyl-4-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869911
(3-methylphenyl)-[3-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24724955
N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119869974

Frequently Asked Questions

What is the IUPAC name of bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone?
The IUPAC name of bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone (CID 73011714) is bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone.
What is the SMILES notation for bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone?
The canonical SMILES for bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone is O=C(c1ccc(CN2CCSCC2)cc1C1CCCC1)c1ccc(CN2CCSCC2)cc1C1CCCC1.
What is the InChIKey of bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone?
The InChIKey is IMOVEQOUPHZZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2OS2/c36-33(29-11-9-25(23-34-13-17-37-18-14-34)21-31(29)27-5-1-2-6-27)30-12-10-26(24-35-15-19-38-20-16-35)22-32(30)28-7-3-4-8-28/h9-12,21-22,27-28H,1-8,13-20,23-24H2.
What are the key properties of bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone?
bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone has a molecular weight of 548.86 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-cyclopentyl-4-(thiomorpholin-4-ylmethyl)phenyl]methanone is sourced from PubChem (CID 73011714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).