N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide

C25H29N7O2S — CID 58180226

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cnc(C3CCNCC3)s2)nn1
InChIInChI=1S/C25H29N7O2S/c1-15-5-6-17(23(33)28-22-12-21(34-30-22)25(2,3)4)11-19(15)32-14-18(29-31-32)20-13-27-24(35-20)16-7-9-26-10-8-16/h5-6,11-14,16,26H,7-10H2,1-4H3,(H,28,30,33)
InChIKeyNNIWCWVIUBVJHF-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.70
Rot. Bonds5

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide (PubChem CID 58180226) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide
PubChem CID58180226
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cnc(C3CCNCC3)s2)nn1
InChIInChI=1S/C25H29N7O2S/c1-15-5-6-17(23(33)28-22-12-21(34-30-22)25(2,3)4)11-19(15)32-14-18(29-31-32)20-13-27-24(35-20)16-7-9-26-10-8-16/h5-6,11-14,16,26H,7-10H2,1-4H3,(H,28,30,33)
InChIKeyNNIWCWVIUBVJHF-UHFFFAOYSA-N
XLogP4.70
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide (CID 58180226) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cnc(C3CCNCC3)s2)nn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide?
The InChIKey is NNIWCWVIUBVJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-15-5-6-17(23(33)28-22-12-21(34-30-22)25(2,3)4)11-19(15)32-14-18(29-31-32)20-13-27-24(35-20)16-7-9-26-10-8-16/h5-6,11-14,16,26H,7-10H2,1-4H3,(H,28,30,33).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide has a molecular weight of 491.62 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[4-(2-piperidin-4-yl-1,3-thiazol-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 58180226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).