N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H33N5O4S — CID 3168595

IUPACN-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2CC2CCCO2)c1
InChIInChI=1S/C26H33N5O4S/c1-17-7-9-21(18(2)12-17)27-14-24-29-30-26(31(24)15-20-6-5-11-35-20)36-16-25(32)28-22-13-19(33-3)8-10-23(22)34-4/h7-10,12-13,20,27H,5-6,11,14-16H2,1-4H3,(H,28,32)
InChIKeyZHVDNGRWTRTWHZ-UHFFFAOYSA-N
MW511.65 g/mol
LogP4.43
Rot. Bonds11

About N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3168595) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3168595
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2CC2CCCO2)c1
InChIInChI=1S/C26H33N5O4S/c1-17-7-9-21(18(2)12-17)27-14-24-29-30-26(31(24)15-20-6-5-11-35-20)36-16-25(32)28-22-13-19(33-3)8-10-23(22)34-4/h7-10,12-13,20,27H,5-6,11,14-16H2,1-4H3,(H,28,32)
InChIKeyZHVDNGRWTRTWHZ-UHFFFAOYSA-N
XLogP4.43
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3168595) is N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2CC2CCCO2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZHVDNGRWTRTWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-17-7-9-21(18(2)12-17)27-14-24-29-30-26(31(24)15-20-6-5-11-35-20)36-16-25(32)28-22-13-19(33-3)8-10-23(22)34-4/h7-10,12-13,20,27H,5-6,11,14-16H2,1-4H3,(H,28,32).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 511.65 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3168595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).