N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C21H28N4O2S — CID 129376758

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C21H28N4O2S/c1-14-5-4-6-18(15(14)2)24-20(27)16-7-9-17(10-8-16)23-19(26)13-28-21-22-11-12-25(21)3/h7-12,14-15,18H,4-6,13H2,1-3H3,(H,23,26)(H,24,27)/t14-,15+,18-/m1/s1
InChIKeyORJYGHAVKJFABY-RVKKMQEKSA-N
MW400.55 g/mol
LogP3.71
Rot. Bonds6

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 129376758) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID129376758
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIInChI=1S/C21H28N4O2S/c1-14-5-4-6-18(15(14)2)24-20(27)16-7-9-17(10-8-16)23-19(26)13-28-21-22-11-12-25(21)3/h7-12,14-15,18H,4-6,13H2,1-3H3,(H,23,26)(H,24,27)/t14-,15+,18-/m1/s1
InChIKeyORJYGHAVKJFABY-RVKKMQEKSA-N
XLogP3.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide with MolForge

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Related Compounds

N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129419863
N-[(1S,2R)-2-methylcyclohexyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529252
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 41041775
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-[4-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 99786618
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40723527
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 17447356
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 17454224
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24597191
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 129376758) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is ORJYGHAVKJFABY-RVKKMQEKSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14-5-4-6-18(15(14)2)24-20(27)16-7-9-17(10-8-16)23-19(26)13-28-21-22-11-12-25(21)3/h7-12,14-15,18H,4-6,13H2,1-3H3,(H,23,26)(H,24,27)/t14-,15+,18-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 400.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 129376758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).