N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide

C18H12N8OS — CID 176859622

IUPACN-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide
SMILESCC#Cc1cccc(-c2csc(NC(=O)c3cnnn3-c3cncnc3)n2)n1
InChIInChI=1S/C18H12N8OS/c1-2-4-12-5-3-6-14(22-12)15-10-28-18(23-15)24-17(27)16-9-21-25-26(16)13-7-19-11-20-8-13/h3,5-11H,1H3,(H,23,24,27)
InChIKeyXDYLTWPSSKWUHH-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.20
Rot. Bonds4

About N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide

N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide (PubChem CID 176859622) has the molecular formula C18H12N8OS and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide
PubChem CID176859622
Molecular FormulaC18H12N8OS
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC NameN-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide
SMILESCC#Cc1cccc(-c2csc(NC(=O)c3cnnn3-c3cncnc3)n2)n1
InChIInChI=1S/C18H12N8OS/c1-2-4-12-5-3-6-14(22-12)15-10-28-18(23-15)24-17(27)16-9-21-25-26(16)13-7-19-11-20-8-13/h3,5-11H,1H3,(H,23,24,27)
InChIKeyXDYLTWPSSKWUHH-UHFFFAOYSA-N
XLogP2.20
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-ethoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide
CID 176858978
N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-4-yltriazole-4-carboxamide
CID 176859975
3-pyridin-4-yl-N-(4-quinolin-2-yl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 176859666
1-benzyl-5-chloro-N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 176859448
3-(3-fluorophenyl)-N-[4-(3-methyl-2-pyridinyl)-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 176859373
N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)triazole-4-carboxamide
CID 176858783
N-(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)-3-pyrimidin-5-yltriazole-4-carboxamide
CID 176858944
N-[4-(3-methyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-2-yltriazole-4-carboxamide
CID 176858440
N-[4-(3-cyano-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-2-yltriazole-4-carboxamide
CID 176859838
N-[4-(5-ethoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyridin-2-yltriazole-4-carboxamide
CID 176859502
N-[4-(6-methoxy-2-pyridinyl)-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide
CID 176859684
2-(3-chlorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 177207565

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide?
The IUPAC name of N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide (CID 176859622) is N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide?
The canonical SMILES for N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide is CC#Cc1cccc(-c2csc(NC(=O)c3cnnn3-c3cncnc3)n2)n1.
What is the InChIKey of N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide?
The InChIKey is XDYLTWPSSKWUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N8OS/c1-2-4-12-5-3-6-14(22-12)15-10-28-18(23-15)24-17(27)16-9-21-25-26(16)13-7-19-11-20-8-13/h3,5-11H,1H3,(H,23,24,27).
What are the key properties of N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide?
N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-prop-1-ynyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrimidin-5-yltriazole-4-carboxamide is sourced from PubChem (CID 176859622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).