1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

C17H19N7O4S — CID 91911471

IUPAC1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CC(n2cc(C(=O)NCc3ccncc3)nn2)C1
InChIInChI=1S/C17H19N7O4S/c1-11-16(12(2)28-21-11)29(26,27)23-8-14(9-23)24-10-15(20-22-24)17(25)19-7-13-3-5-18-6-4-13/h3-6,10,14H,7-9H2,1-2H3,(H,19,25)
InChIKeyMNOLZJLFYFTCNG-UHFFFAOYSA-N
MW417.45 g/mol
LogP0.45
Rot. Bonds6

About 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 91911471) has the molecular formula C17H19N7O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
PubChem CID91911471
Molecular FormulaC17H19N7O4S
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCc1noc(C)c1S(=O)(=O)N1CC(n2cc(C(=O)NCc3ccncc3)nn2)C1
InChIInChI=1S/C17H19N7O4S/c1-11-16(12(2)28-21-11)29(26,27)23-8-14(9-23)24-10-15(20-22-24)17(25)19-7-13-3-5-18-6-4-13/h3-6,10,14H,7-9H2,1-2H3,(H,19,25)
InChIKeyMNOLZJLFYFTCNG-UHFFFAOYSA-N
XLogP0.45
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,3-dimethyl-5-[(E)-2-(pyridin-3-ylmethylamino)ethenyl]-1,2-oxazole-4-sulfonamide
CID 5307124
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
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(1S,11S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202064
3,5-dimethyl-N-((1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)isoxazole-4-sulfonamide
CID 121022976
3,5-dimethyl-N-((2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)methyl)isoxazole-4-sulfonamide
CID 122245923
3,5-dimethyl-N-{[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]methyl}-1,2-oxazole-4-sulfonamide
CID 137966671
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CID 43073089
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[(pyridin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 20969677
N-((1-cyclopentyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)methyl)-3,5-dimethylisoxazole-4-sulfonamide
CID 71797593
3,5-dimethyl-N-(2-(3-(pyridin-4-yl)-1H-pyrazol-1-yl)ethyl)isoxazole-4-sulfonamide
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1-benzyl-N-((3,5-dimethylisoxazol-4-yl)methyl)-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxamide
CID 76146580
3,5-dimethyl-4-((3-(4-phenyl-1H-1,2,3-triazol-1-yl)azetidin-1-yl)sulfonyl)isoxazole
CID 86265016

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (CID 91911471) is 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is Cc1noc(C)c1S(=O)(=O)N1CC(n2cc(C(=O)NCc3ccncc3)nn2)C1.
What is the InChIKey of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is MNOLZJLFYFTCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4S/c1-11-16(12(2)28-21-11)29(26,27)23-8-14(9-23)24-10-15(20-22-24)17(25)19-7-13-3-5-18-6-4-13/h3-6,10,14H,7-9H2,1-2H3,(H,19,25).
What are the key properties of 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 91911471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).