4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid

C19H21NO3S — CID 120674156

IUPAC4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N(Cc2ccsc2)c2ccccc2)CC1
InChIInChI=1S/C19H21NO3S/c21-18(15-6-8-16(9-7-15)19(22)23)20(12-14-10-11-24-13-14)17-4-2-1-3-5-17/h1-5,10-11,13,15-16H,6-9,12H2,(H,22,23)
InChIKeyMGJNNRIBBWEACR-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.17
Rot. Bonds5

About 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120674156) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120674156
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N(Cc2ccsc2)c2ccccc2)CC1
InChIInChI=1S/C19H21NO3S/c21-18(15-6-8-16(9-7-15)19(22)23)20(12-14-10-11-24-13-14)17-4-2-1-3-5-17/h1-5,10-11,13,15-16H,6-9,12H2,(H,22,23)
InChIKeyMGJNNRIBBWEACR-UHFFFAOYSA-N
XLogP4.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119314158
trans-(1S,3S)-3-amino-N-phenyl-N-(thiophen-3-ylmethyl)cyclopentane-1-carboxamide
CID 124591120
2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976864
(3S)-N-phenyl-N-(thiophen-3-ylmethyl)oxolane-3-carboxamide
CID 124592122
(3R)-N-phenyl-N-(thiophen-3-ylmethyl)oxolane-3-carboxamide
CID 124592121
trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 129466411
(4S)-1-methyl-2-oxo-N-phenyl-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
CID 95331565
4-[ethyl(phenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784653
2-amino-N-phenyl-N-(thiophen-3-ylmethyl)pentanamide
CID 119314161
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N-methyl-N-phenylacetamide
CID 60516192
1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441613
7-amino-N-phenyl-N-(thiophen-3-ylmethyl)heptanamide
CID 119767431

Frequently Asked Questions

What is the IUPAC name of 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120674156) is 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N(Cc2ccsc2)c2ccccc2)CC1.
What is the InChIKey of 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MGJNNRIBBWEACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-18(15-6-8-16(9-7-15)19(22)23)20(12-14-10-11-24-13-14)17-4-2-1-3-5-17/h1-5,10-11,13,15-16H,6-9,12H2,(H,22,23).
What are the key properties of 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).