2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide

C27H33N3O8S — CID 90676948

IUPAC2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2csc([C@@H](NC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C27H33N3O8S/c1-14(2)22(30-25(31)15-9-18(33-3)23(37-7)19(10-15)34-4)27-29-17(13-39-27)26(32)28-16-11-20(35-5)24(38-8)21(12-16)36-6/h9-14,22H,1-8H3,(H,28,32)(H,30,31)/t22-/m0/s1
InChIKeyMJFZUKFRHKPJBS-QFIPXVFZSA-N
MW559.64 g/mol
LogP4.57
Rot. Bonds12

About 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide

2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 90676948) has the molecular formula C27H33N3O8S and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID90676948
Molecular FormulaC27H33N3O8S
Molecular Weight559.64 g/mol
Exact Mass559.20
IUPAC Name2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(NC(=O)c2csc([C@@H](NC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)C)n2)cc(OC)c1OC
InChIInChI=1S/C27H33N3O8S/c1-14(2)22(30-25(31)15-9-18(33-3)23(37-7)19(10-15)34-4)27-29-17(13-39-27)26(32)28-16-11-20(35-5)24(38-8)21(12-16)36-6/h9-14,22H,1-8H3,(H,28,32)(H,30,31)/t22-/m0/s1
InChIKeyMJFZUKFRHKPJBS-QFIPXVFZSA-N
XLogP4.57
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide (CID 90676948) is 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide is COc1cc(NC(=O)c2csc([C@@H](NC(=O)c3cc(OC)c(OC)c(OC)c3)C(C)C)n2)cc(OC)c1OC.
What is the InChIKey of 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MJFZUKFRHKPJBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N3O8S/c1-14(2)22(30-25(31)15-9-18(33-3)23(37-7)19(10-15)34-4)27-29-17(13-39-27)26(32)28-16-11-20(35-5)24(38-8)21(12-16)36-6/h9-14,22H,1-8H3,(H,28,32)(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide?
2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]propyl]-N-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90676948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).