N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C25H31N5O2S — CID 55458300

IUPACN-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCOc1ccc(NC(=O)C(Sc2nnc(CN3CCCC3)n2-c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H31N5O2S/c1-18(2)23(24(31)26-19-11-13-21(32-3)14-12-19)33-25-28-27-22(17-29-15-7-8-16-29)30(25)20-9-5-4-6-10-20/h4-6,9-14,18,23H,7-8,15-17H2,1-3H3,(H,26,31)
InChIKeyAEKYZQQQEHEJEV-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.63
Rot. Bonds9

About N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 55458300) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID55458300
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCOc1ccc(NC(=O)C(Sc2nnc(CN3CCCC3)n2-c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H31N5O2S/c1-18(2)23(24(31)26-19-11-13-21(32-3)14-12-19)33-25-28-27-22(17-29-15-7-8-16-29)30(25)20-9-5-4-6-10-20/h4-6,9-14,18,23H,7-8,15-17H2,1-3H3,(H,26,31)
InChIKeyAEKYZQQQEHEJEV-UHFFFAOYSA-N
XLogP4.63
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(4-methoxyphenyl)methyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799659
N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777437
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 30826050
(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 33128020
2-[[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 45010340
N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55422219
(2R)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 40798231
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
N-(2-methyl-4-oxopentan-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55503560
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43883965
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25414895

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 55458300) is N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is COc1ccc(NC(=O)C(Sc2nnc(CN3CCCC3)n2-c2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is AEKYZQQQEHEJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-18(2)23(24(31)26-19-11-13-21(32-3)14-12-19)33-25-28-27-22(17-29-15-7-8-16-29)30(25)20-9-5-4-6-10-20/h4-6,9-14,18,23H,7-8,15-17H2,1-3H3,(H,26,31).
What are the key properties of N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 465.62 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 55458300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).