(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C19H19N5O3S — CID 1181632

IUPAC(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4cccs4)nn32)c1OC
InChIInChI=1S/C19H19N5O3S/c1-10-14(17(20)25)15(11-6-4-7-12(26-2)16(11)27-3)24-19(21-10)22-18(23-24)13-8-5-9-28-13/h4-9,15H,1-3H3,(H2,20,25)(H,21,22,23)/t15-/m0/s1
InChIKeyCCDSQBDGWOIVJG-HNNXBMFYSA-N
MW397.46 g/mol
LogP2.80
Rot. Bonds5

About (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1181632) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1181632
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4cccs4)nn32)c1OC
InChIInChI=1S/C19H19N5O3S/c1-10-14(17(20)25)15(11-6-4-7-12(26-2)16(11)27-3)24-19(21-10)22-18(23-24)13-8-5-9-28-13/h4-9,15H,1-3H3,(H2,20,25)(H,21,22,23)/t15-/m0/s1
InChIKeyCCDSQBDGWOIVJG-HNNXBMFYSA-N
XLogP2.80
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2,4-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3400039
7-(2,3-dimethoxyphenyl)-2-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135824978
7-(2,3-dimethoxyphenyl)-5-methyl-N-pyridin-2-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814358
7-(2,3-dichlorophenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135625708
(7R)-7-(2,3-dimethoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744361
5-methyl-7-phenyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5084998
7-(4-chlorophenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4229333
(7R)-7-(2-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135935611
(7S)-7-(2-methoxyphenyl)-5-methyl-N-pyridin-3-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992484
5-methyl-7-pyridin-3-yl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4694852
(7R)-2-(2-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181585
(7S)-2-(3-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711278

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1181632) is (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4cccs4)nn32)c1OC.
What is the InChIKey of (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CCDSQBDGWOIVJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-10-14(17(20)25)15(11-6-4-7-12(26-2)16(11)27-3)24-19(21-10)22-18(23-24)13-8-5-9-28-13/h4-9,15H,1-3H3,(H2,20,25)(H,21,22,23)/t15-/m0/s1.
What are the key properties of (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,3-dimethoxyphenyl)-5-methyl-2-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1181632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).