N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

C21H23N7OS2 — CID 55339139

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCCCCc1nnc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)s1
InChIInChI=1S/C21H23N7OS2/c1-4-5-10-17-25-26-20(31-17)23-18(29)16-9-7-6-8-15(16)12-30-21-24-19-22-13(2)11-14(3)28(19)27-21/h6-9,11H,4-5,10,12H2,1-3H3,(H,23,26,29)
InChIKeyWRLIQIRXAJJFNL-UHFFFAOYSA-N
MW453.60 g/mol
LogP4.48
Rot. Bonds8

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 55339139) has the molecular formula C21H23N7OS2 and a molecular weight of 453.60 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID55339139
Molecular FormulaC21H23N7OS2
Molecular Weight453.60 g/mol
Exact Mass453.14
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCCCCc1nnc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)s1
InChIInChI=1S/C21H23N7OS2/c1-4-5-10-17-25-26-20(31-17)23-18(29)16-9-7-6-8-15(16)12-30-21-24-19-22-13(2)11-14(3)28(19)27-21/h6-9,11H,4-5,10,12H2,1-3H3,(H,23,26,29)
InChIKeyWRLIQIRXAJJFNL-UHFFFAOYSA-N
XLogP4.48
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 16551254
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-ethylphenyl)benzamide
CID 8839379
N-(4-bromophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 26913860
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide
CID 25348894
N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 26086359
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 36703450
(2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119942953
(2R)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]propanoic acid
CID 119369911
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120833117
methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate
CID 55538602
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 39753313
N-(3-acetamido-4-methoxyphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55545472

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide (CID 55339139) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is CCCCc1nnc(NC(=O)c2ccccc2CSc2nc3nc(C)cc(C)n3n2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is WRLIQIRXAJJFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS2/c1-4-5-10-17-25-26-20(31-17)23-18(29)16-9-7-6-8-15(16)12-30-21-24-19-22-13(2)11-14(3)28(19)27-21/h6-9,11H,4-5,10,12H2,1-3H3,(H,23,26,29).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 453.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55339139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).