N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide

C21H18ClN5OS2 — CID 121476940

IUPACN-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cn3)n2)s1
InChIInChI=1S/C21H18ClN5OS2/c1-12-19(30-13(2)25-12)17-11-29-21(26-17)27-18-8-5-15(10-23-18)20(28)24-9-14-3-6-16(22)7-4-14/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyXTNDPQPYXZNJRD-UHFFFAOYSA-N
MW456.00 g/mol
LogP5.61
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide (PubChem CID 121476940) has the molecular formula C21H18ClN5OS2 and a molecular weight of 456.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide
PubChem CID121476940
Molecular FormulaC21H18ClN5OS2
Molecular Weight456.00 g/mol
Exact Mass455.06
IUPAC NameN-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide
SMILESCc1nc(C)c(-c2csc(Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cn3)n2)s1
InChIInChI=1S/C21H18ClN5OS2/c1-12-19(30-13(2)25-12)17-11-29-21(26-17)27-18-8-5-15(10-23-18)20(28)24-9-14-3-6-16(22)7-4-14/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyXTNDPQPYXZNJRD-UHFFFAOYSA-N
XLogP5.61
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.00
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide (CID 121476940) is N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cn3)n2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide?
The InChIKey is XTNDPQPYXZNJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS2/c1-12-19(30-13(2)25-12)17-11-29-21(26-17)27-18-8-5-15(10-23-18)20(28)24-9-14-3-6-16(22)7-4-14/h3-8,10-11H,9H2,1-2H3,(H,24,28)(H,23,26,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 456.00 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 121476940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).