2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide

C22H30N2O3S2 — CID 148890674

IUPAC2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC1CC(S(C)(=O)=O)=CC=C1[C@@]1(CC(=O)Nc2nccs2)C[C@H]1C1CCCCC1
InChIInChI=1S/C22H30N2O3S2/c1-15-12-17(29(2,26)27)8-9-18(15)22(13-19(22)16-6-4-3-5-7-16)14-20(25)24-21-23-10-11-28-21/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,23,24,25)/t15?,19-,22-/m0/s1
InChIKeyPEVXOIAFCSEQIP-WWIHDFJWSA-N
MW434.63 g/mol
LogP4.95
Rot. Bonds6

About 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 148890674) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID148890674
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC Name2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCC1CC(S(C)(=O)=O)=CC=C1[C@@]1(CC(=O)Nc2nccs2)C[C@H]1C1CCCCC1
InChIInChI=1S/C22H30N2O3S2/c1-15-12-17(29(2,26)27)8-9-18(15)22(13-19(22)16-6-4-3-5-7-16)14-20(25)24-21-23-10-11-28-21/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,23,24,25)/t15?,19-,22-/m0/s1
InChIKeyPEVXOIAFCSEQIP-WWIHDFJWSA-N
XLogP4.95
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3581376
2-[cyclohexyl-(2-methoxyacetyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 3290729
2-(1-adamantyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25035445
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 98125965
2-cyclohexylsulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 2434094
(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678314
trans-(1R,2S)-2-cyclopentyl-1-[4-[3-(diethylamino)propylsulfonyl]phenyl]-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 10413250
N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]cyclohexanecarboxamide
CID 50875911
trans-(1R,2S)-2-cyclopentyl-1-(4-sulfanylphenyl)-N-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 101397997
2-(2-adamantyl)-2-[1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]cyclopentyl]acetamide
CID 87546188
4-(cyclohexylmethylsulfamoyl)-N-(1,3-thiazol-2-yl)benzamide
CID 652627
methyl 2-[methyl-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]acetate
CID 60698118

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide (CID 148890674) is 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide is CC1CC(S(C)(=O)=O)=CC=C1[C@@]1(CC(=O)Nc2nccs2)C[C@H]1C1CCCCC1.
What is the InChIKey of 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PEVXOIAFCSEQIP-WWIHDFJWSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-15-12-17(29(2,26)27)8-9-18(15)22(13-19(22)16-6-4-3-5-7-16)14-20(25)24-21-23-10-11-28-21/h8-11,15-16,19H,3-7,12-14H2,1-2H3,(H,23,24,25)/t15?,19-,22-/m0/s1.
What are the key properties of 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 434.63 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-cyclohexyl-1-(6-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)cyclopropyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 148890674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).