N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C30H25N5O4S — CID 83275530

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOc1ccccc1-n1c(SCc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1
InChIInChI=1S/C30H25N5O4S/c1-37-25-11-5-4-10-24(25)35-28(21-8-6-14-31-17-21)33-34-30(35)40-18-22-7-2-3-9-23(22)29(36)32-16-20-12-13-26-27(15-20)39-19-38-26/h2-15,17H,16,18-19H2,1H3,(H,32,36)
InChIKeyQKZVMNCOLYEDCH-UHFFFAOYSA-N
MW551.63 g/mol
LogP5.29
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 83275530) has the molecular formula C30H25N5O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID83275530
Molecular FormulaC30H25N5O4S
Molecular Weight551.63 g/mol
Exact Mass551.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOc1ccccc1-n1c(SCc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1
InChIInChI=1S/C30H25N5O4S/c1-37-25-11-5-4-10-24(25)35-28(21-8-6-14-31-17-21)33-34-30(35)40-18-22-7-2-3-9-23(22)29(36)32-16-20-12-13-26-27(15-20)39-19-38-26/h2-15,17H,16,18-19H2,1H3,(H,32,36)
InChIKeyQKZVMNCOLYEDCH-UHFFFAOYSA-N
XLogP5.29
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methoxyethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83285372
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4520117
[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83285368
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4316857
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526592
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288472
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83278473
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155099
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4666674
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91634218
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634205
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5040305

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 83275530) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COc1ccccc1-n1c(SCc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is QKZVMNCOLYEDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S/c1-37-25-11-5-4-10-24(25)35-28(21-8-6-14-31-17-21)33-34-30(35)40-18-22-7-2-3-9-23(22)29(36)32-16-20-12-13-26-27(15-20)39-19-38-26/h2-15,17H,16,18-19H2,1H3,(H,32,36).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 551.63 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 83275530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).