1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide

C22H25NO2S — CID 100781195

IUPAC1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(OC2CSC2)cc1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C22H25NO2S/c24-21(22(13-5-2-6-14-22)17-7-3-1-4-8-17)23-18-9-11-19(12-10-18)25-20-15-26-16-20/h1,3-4,7-12,20H,2,5-6,13-16H2,(H,23,24)
InChIKeyFXDZNGNSPQIXKO-UHFFFAOYSA-N
MW367.51 g/mol
LogP5.02
Rot. Bonds5

About 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide

1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide (PubChem CID 100781195) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
PubChem CID100781195
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(OC2CSC2)cc1)C1(c2ccccc2)CCCCC1
InChIInChI=1S/C22H25NO2S/c24-21(22(13-5-2-6-14-22)17-7-3-1-4-8-17)23-18-9-11-19(12-10-18)25-20-15-26-16-20/h1,3-4,7-12,20H,2,5-6,13-16H2,(H,23,24)
InChIKeyFXDZNGNSPQIXKO-UHFFFAOYSA-N
XLogP5.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
CID 100781332
1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
CID 117415527
4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide
CID 100781359
8-methyl-N-[4-(thietan-3-yloxy)phenyl]-6,10-dioxaspiro[4.5]decane-8-carboxamide
CID 100779251
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
1-[1-(pyrrolidine-1-carbonyl)cyclopropyl]-N-[4-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxamide
CID 100780604
6-methyl-1,1-dioxo-2-phenyl-N-[4-(thietan-3-yloxy)phenyl]thiazinane-6-carboxamide
CID 133230237
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
N-[4-(2-hydroxyethyl)phenyl]-1-phenylcyclopentane-1-carboxamide
CID 5073224
N-[4-[3-(dimethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658314
1-(4-chlorophenyl)-N-phenylcyclopentane-1-carboxamide
CID 22236982
N-[4-[3-(diethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658332

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide (CID 100781195) is 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(OC2CSC2)cc1)C1(c2ccccc2)CCCCC1.
What is the InChIKey of 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide?
The InChIKey is FXDZNGNSPQIXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S/c24-21(22(13-5-2-6-14-22)17-7-3-1-4-8-17)23-18-9-11-19(12-10-18)25-20-15-26-16-20/h1,3-4,7-12,20H,2,5-6,13-16H2,(H,23,24).
What are the key properties of 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide?
1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide has a molecular weight of 367.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 100781195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).