(1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

C16H28N4O4S — CID 157018626

IUPAC(1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2cnc[nH]2)C[C@H]1NS(=O)(=O)C(C)C
InChIInChI=1S/C16H28N4O4S/c1-11(2)25(22,23)20-14-8-12(4-5-15(14)24-3)16(21)18-7-6-13-9-17-10-19-13/h9-12,14-15,20H,4-8H2,1-3H3,(H,17,19)(H,18,21)/t12-,14+,15+/m0/s1
InChIKeyNONRFDJATFHXGJ-NWANDNLSSA-N
MW372.49 g/mol
LogP0.58
Rot. Bonds8

About (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide

(1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 157018626) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID157018626
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC Name(1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2cnc[nH]2)C[C@H]1NS(=O)(=O)C(C)C
InChIInChI=1S/C16H28N4O4S/c1-11(2)25(22,23)20-14-8-12(4-5-15(14)24-3)16(21)18-7-6-13-9-17-10-19-13/h9-12,14-15,20H,4-8H2,1-3H3,(H,17,19)(H,18,21)/t12-,14+,15+/m0/s1
InChIKeyNONRFDJATFHXGJ-NWANDNLSSA-N
XLogP0.58
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422539
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 65232143
N-[2-(1H-imidazol-5-yl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64982967
N-[2-(1H-imidazol-5-yl)ethyl]-5-methyloxolane-3-carboxamide
CID 114826330
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-3-carboxamide
CID 65232091
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 15296546
4-[[2-(1H-imidazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529492
N-[2-(1H-imidazol-5-yl)ethyl]piperidine-2-carboxamide
CID 65232472
(3R)-1-cyclopropyl-N-[2-(1H-imidazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 97135466
N-[(1R,2R,5S)-2-methoxy-5-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 162632393
2-amino-N-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]cyclohexyl]-1,3-thiazole-5-carboxamide;formic acid
CID 171713216
(1S,3R,4R)-N-(2-hydroxyethyl)-4-methoxy-3-[(2-methylphenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 157011483

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide (CID 157018626) is (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is CO[C@@H]1CC[C@H](C(=O)NCCc2cnc[nH]2)C[C@H]1NS(=O)(=O)C(C)C.
What is the InChIKey of (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is NONRFDJATFHXGJ-NWANDNLSSA-N. The full InChI is InChI=1S/C16H28N4O4S/c1-11(2)25(22,23)20-14-8-12(4-5-15(14)24-3)16(21)18-7-6-13-9-17-10-19-13/h9-12,14-15,20H,4-8H2,1-3H3,(H,17,19)(H,18,21)/t12-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide?
(1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxy-3-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 157018626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).