2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide

C30H34N6O5S — CID 74963332

IUPAC2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide
SMILESCOc1cc(C(=O)c2ccc(-c3csc(NC(=O)C(N)CC4CCCCC4)n3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C30H34N6O5S/c1-39-25-13-20(14-26(40-2)28(25)41-3)27(37)21-10-9-19(12-24(21)36-17-32-16-33-36)23-15-42-30(34-23)35-29(38)22(31)11-18-7-5-4-6-8-18/h9-10,12-18,22H,4-8,11,31H2,1-3H3,(H,34,35,38)
InChIKeyYJNLGGSRZLFSLV-UHFFFAOYSA-N
MW590.71 g/mol
LogP4.88
Rot. Bonds11

About 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide

2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 74963332) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide
PubChem CID74963332
Molecular FormulaC30H34N6O5S
Molecular Weight590.71 g/mol
Exact Mass590.23
IUPAC Name2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide
SMILESCOc1cc(C(=O)c2ccc(-c3csc(NC(=O)C(N)CC4CCCCC4)n3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C30H34N6O5S/c1-39-25-13-20(14-26(40-2)28(25)41-3)27(37)21-10-9-19(12-24(21)36-17-32-16-33-36)23-15-42-30(34-23)35-29(38)22(31)11-18-7-5-4-6-8-18/h9-10,12-18,22H,4-8,11,31H2,1-3H3,(H,34,35,38)
InChIKeyYJNLGGSRZLFSLV-UHFFFAOYSA-N
XLogP4.88
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide
CID 163444408
[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929538
(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid
CID 46937379
[4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929540
[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929638
[5-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929432
N-[5-[3-(1,2,4-triazol-1-yl)phenyl]-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 66987753
3,4,5-trimethoxy-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8916252
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 3590296
3,4,5-trimethoxy-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3917091
2-(cyclopropylmethylamino)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676830
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1458222

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide (CID 74963332) is 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide is COc1cc(C(=O)c2ccc(-c3csc(NC(=O)C(N)CC4CCCCC4)n3)cc2-n2cncn2)cc(OC)c1OC.
What is the InChIKey of 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is YJNLGGSRZLFSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-39-25-13-20(14-26(40-2)28(25)41-3)27(37)21-10-9-19(12-24(21)36-17-32-16-33-36)23-15-42-30(34-23)35-29(38)22(31)11-18-7-5-4-6-8-18/h9-10,12-18,22H,4-8,11,31H2,1-3H3,(H,34,35,38).
What are the key properties of 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide?
2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 590.71 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 74963332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).