N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

C25H27N5O3S — CID 5098055

IUPACN-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc3nc(C)c(Cc4ccc(C)cc4)c(C)n3n2)cc(OC)c1
InChIInChI=1S/C25H27N5O3S/c1-15-6-8-18(9-7-15)10-22-16(2)26-24-28-25(29-30(24)17(22)3)34-14-23(31)27-19-11-20(32-4)13-21(12-19)33-5/h6-9,11-13H,10,14H2,1-5H3,(H,27,31)
InChIKeyDRMFGNOWRQIQHI-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.39
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 5098055) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID5098055
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc3nc(C)c(Cc4ccc(C)cc4)c(C)n3n2)cc(OC)c1
InChIInChI=1S/C25H27N5O3S/c1-15-6-8-18(9-7-15)10-22-16(2)26-24-28-25(29-30(24)17(22)3)34-14-23(31)27-19-11-20(32-4)13-21(12-19)33-5/h6-9,11-13H,10,14H2,1-5H3,(H,27,31)
InChIKeyDRMFGNOWRQIQHI-UHFFFAOYSA-N
XLogP4.39
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (CID 5098055) is N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is COc1cc(NC(=O)CSc2nc3nc(C)c(Cc4ccc(C)cc4)c(C)n3n2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DRMFGNOWRQIQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-15-6-8-18(9-7-15)10-22-16(2)26-24-28-25(29-30(24)17(22)3)34-14-23(31)27-19-11-20(32-4)13-21(12-19)33-5/h6-9,11-13H,10,14H2,1-5H3,(H,27,31).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 477.59 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5098055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).