N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

C24H21N3O2S2 — CID 53389632

IUPACN-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C24H21N3O2S2/c1-15-12-20(31-19-6-4-18(29-3)5-7-19)13-16(2)22(15)21-14-30-24(26-21)27-23(28)17-8-10-25-11-9-17/h4-14H,1-3H3,(H,26,27,28)
InChIKeyDXOHHAQAPLLAMF-UHFFFAOYSA-N
MW447.59 g/mol
LogP6.23
Rot. Bonds6

About N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 53389632) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID53389632
Molecular FormulaC24H21N3O2S2
Molecular Weight447.59 g/mol
Exact Mass447.11
IUPAC NameN-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1
InChIInChI=1S/C24H21N3O2S2/c1-15-12-20(31-19-6-4-18(29-3)5-7-19)13-16(2)22(15)21-14-30-24(26-21)27-23(28)17-8-10-25-11-9-17/h4-14H,1-3H3,(H,26,27,28)
InChIKeyDXOHHAQAPLLAMF-UHFFFAOYSA-N
XLogP6.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 53389632) is N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is COc1ccc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1.
What is the InChIKey of N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is DXOHHAQAPLLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-15-12-20(31-19-6-4-18(29-3)5-7-19)13-16(2)22(15)21-14-30-24(26-21)27-23(28)17-8-10-25-11-9-17/h4-14H,1-3H3,(H,26,27,28).
What are the key properties of N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 53389632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).