4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid

C21H25NO3S — CID 120673728

IUPAC4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1C(Cc1ccccc1)NC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C21H25NO3S/c1-14-11-12-26-19(14)18(13-15-5-3-2-4-6-15)22-20(23)16-7-9-17(10-8-16)21(24)25/h2-6,11-12,16-18H,7-10,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyBLNSTVJAEJWAJR-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.35
Rot. Bonds6

About 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673728) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673728
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccsc1C(Cc1ccccc1)NC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C21H25NO3S/c1-14-11-12-26-19(14)18(13-15-5-3-2-4-6-15)22-20(23)16-7-9-17(10-8-16)21(24)25/h2-6,11-12,16-18H,7-10,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyBLNSTVJAEJWAJR-UHFFFAOYSA-N
XLogP4.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-(cyclopropylmethylamino)-N-[1-(3-methylthiophen-2-yl)-2-phenylethyl]acetamide;hydrochloride
CID 119792182
(2S,5R)-5-(aminomethyl)-N-[1-(3-methylthiophen-2-yl)-2-phenylethyl]oxolane-2-carboxamide
CID 120793910
(2R)-2-amino-N-[1-(3-methylthiophen-2-yl)-2-phenylethyl]propanamide
CID 119328368
4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673788
N-[1-(3-methylthiophen-2-yl)-2-phenylethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 56793656
4-(1,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674093
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295
4-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120692306
4-ethyl-N-[(2S)-1-phenylpropan-2-yl]cyclohexane-1-carboxamide
CID 143582759
N-[1-(3-methylthiophen-2-yl)-2-phenylethyl]-1H-pyrrolo[3,2-c]pyridine-4-carboxamide
CID 166294961
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120673728) is 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccsc1C(Cc1ccccc1)NC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BLNSTVJAEJWAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-14-11-12-26-19(14)18(13-15-5-3-2-4-6-15)22-20(23)16-7-9-17(10-8-16)21(24)25/h2-6,11-12,16-18H,7-10,13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 371.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylthiophen-2-yl)-2-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).