3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid

C22H30N2O2S — CID 59520304

IUPAC3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)c1ccc(-c2csc(N(CCC(=O)O)CC3CCCCC3)n2)cc1
InChIInChI=1S/C22H30N2O2S/c1-16(2)18-8-10-19(11-9-18)20-15-27-22(23-20)24(13-12-21(25)26)14-17-6-4-3-5-7-17/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,25,26)
InChIKeySHCVMFCKZMHZIS-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.79
Rot. Bonds8

About 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 59520304) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID59520304
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCC(C)c1ccc(-c2csc(N(CCC(=O)O)CC3CCCCC3)n2)cc1
InChIInChI=1S/C22H30N2O2S/c1-16(2)18-8-10-19(11-9-18)20-15-27-22(23-20)24(13-12-21(25)26)14-17-6-4-3-5-7-17/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,25,26)
InChIKeySHCVMFCKZMHZIS-UHFFFAOYSA-N
XLogP5.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[propan-2-yl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647617
3-[[4-[4-(cyclohexylmethoxy)phenyl]-1,3-thiazol-2-yl]-hexylamino]propanoic acid
CID 143127376
N-methylsulfonyl-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]propanamide
CID 59520247
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]propanoic acid
CID 95507626
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[cyclopentyl-[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68647790
3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487127
N-[4-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 5244733
N-[4-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]propanamide
CID 810324
2-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 11676739
3-[cyclopentyl-[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68648226

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 59520304) is 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid is CC(C)c1ccc(-c2csc(N(CCC(=O)O)CC3CCCCC3)n2)cc1.
What is the InChIKey of 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is SHCVMFCKZMHZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-16(2)18-8-10-19(11-9-18)20-15-27-22(23-20)24(13-12-21(25)26)14-17-6-4-3-5-7-17/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,25,26).
What are the key properties of 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 386.56 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylmethyl-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 59520304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).