trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide

C16H18N2OS — CID 40820828

IUPACtrans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)[C@H]3C[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C16H18N2OS/c1-9-4-5-12(10(2)6-9)14-8-20-16(17-14)18-15(19)13-7-11(13)3/h4-6,8,11,13H,7H2,1-3H3,(H,17,18,19)/t11-,13-/m0/s1
InChIKeyXXVWVNGOZNSOKE-AAEUAGOBSA-N
MW286.40 g/mol
LogP4.02
Rot. Bonds3

About trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 40820828) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID40820828
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Nametrans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)[C@H]3C[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C16H18N2OS/c1-9-4-5-12(10(2)6-9)14-8-20-16(17-14)18-15(19)13-7-11(13)3/h4-6,8,11,13H,7H2,1-3H3,(H,17,18,19)/t11-,13-/m0/s1
InChIKeyXXVWVNGOZNSOKE-AAEUAGOBSA-N
XLogP4.02
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820829
(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294705
trans-(1S,2S)-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 2449771
(1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98288443
1-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 119685811
(1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11917337
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 3627689
trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40856431
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 4670180
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 25259755
4-(2,4-dimethylphenyl)-N-methyl-1,3-thiazol-2-amine
CID 17465165
2,6-dichloro-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4517277

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide (CID 40820828) is trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide is Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@@H]3C)n2)c(C)c1.
What is the InChIKey of trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is XXVWVNGOZNSOKE-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-9-4-5-12(10(2)6-9)14-8-20-16(17-14)18-15(19)13-7-11(13)3/h4-6,8,11,13H,7H2,1-3H3,(H,17,18,19)/t11-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 40820828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).