N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

C27H31IN2O3S — CID 67231765

IUPACN-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1cc(CCN(CC2CC2)C(=O)c2nc(C)sc2-c2ccc(C)c(C)c2)c(OC)cc1I
InChIInChI=1S/C27H31IN2O3S/c1-16-6-9-21(12-17(16)2)26-25(29-18(3)34-26)27(31)30(15-19-7-8-19)11-10-20-13-24(33-5)22(28)14-23(20)32-4/h6,9,12-14,19H,7-8,10-11,15H2,1-5H3
InChIKeyARETVRZMYHKDHR-UHFFFAOYSA-N
MW590.53 g/mol
LogP6.45
Rot. Bonds9

About N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 67231765) has the molecular formula C27H31IN2O3S and a molecular weight of 590.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID67231765
Molecular FormulaC27H31IN2O3S
Molecular Weight590.53 g/mol
Exact Mass590.11
IUPAC NameN-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1cc(CCN(CC2CC2)C(=O)c2nc(C)sc2-c2ccc(C)c(C)c2)c(OC)cc1I
InChIInChI=1S/C27H31IN2O3S/c1-16-6-9-21(12-17(16)2)26-25(29-18(3)34-26)27(31)30(15-19-7-8-19)11-10-20-13-24(33-5)22(28)14-23(20)32-4/h6,9,12-14,19H,7-8,10-11,15H2,1-5H3
InChIKeyARETVRZMYHKDHR-UHFFFAOYSA-N
XLogP6.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 67231765) is N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide is COc1cc(CCN(CC2CC2)C(=O)c2nc(C)sc2-c2ccc(C)c(C)c2)c(OC)cc1I.
What is the InChIKey of N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is ARETVRZMYHKDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31IN2O3S/c1-16-6-9-21(12-17(16)2)26-25(29-18(3)34-26)27(31)30(15-19-7-8-19)11-10-20-13-24(33-5)22(28)14-23(20)32-4/h6,9,12-14,19H,7-8,10-11,15H2,1-5H3.
What are the key properties of N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 590.53 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-iodo-2,5-dimethoxyphenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67231765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).