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

C18H21N5O3S — CID 2085714

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc3nc(C)cc(C)n23)cc1OC
InChIInChI=1S/C18H21N5O3S/c1-11-7-12(2)23-17(20-11)21-22-18(23)27-10-16(24)19-9-13-5-6-14(25-3)15(8-13)26-4/h5-8H,9-10H2,1-4H3,(H,19,24)
InChIKeyODNHNWIWSUTTOB-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.17
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 2085714) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID2085714
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc3nc(C)cc(C)n23)cc1OC
InChIInChI=1S/C18H21N5O3S/c1-11-7-12(2)23-17(20-11)21-22-18(23)27-10-16(24)19-9-13-5-6-14(25-3)15(8-13)26-4/h5-8H,9-10H2,1-4H3,(H,19,24)
InChIKeyODNHNWIWSUTTOB-UHFFFAOYSA-N
XLogP2.17
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 2085714) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is COc1ccc(CNC(=O)CSc2nnc3nc(C)cc(C)n23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is ODNHNWIWSUTTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-11-7-12(2)23-17(20-11)21-22-18(23)27-10-16(24)19-9-13-5-6-14(25-3)15(8-13)26-4/h5-8H,9-10H2,1-4H3,(H,19,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 387.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2085714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).