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

C19H19N5O3S — CID 135744496

IUPAC(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cccs2)c1
InChIInChI=1S/C19H19N5O3S/c1-11-16(18(25)23-13-9-12(26-2)6-7-14(13)27-3)17(15-5-4-8-28-15)24-19(22-11)20-10-21-24/h4-10,17H,1-3H3,(H,23,25)(H,20,21,22)/t17-/m1/s1
InChIKeySBKFWOCLZACAOQ-QGZVFWFLSA-N
MW397.46 g/mol
LogP3.28
Rot. Bonds5

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

(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135744496) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135744496
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cccs2)c1
InChIInChI=1S/C19H19N5O3S/c1-11-16(18(25)23-13-9-12(26-2)6-7-14(13)27-3)17(15-5-4-8-28-15)24-19(22-11)20-10-21-24/h4-10,17H,1-3H3,(H,23,25)(H,20,21,22)/t17-/m1/s1
InChIKeySBKFWOCLZACAOQ-QGZVFWFLSA-N
XLogP3.28
TPSA90.30 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 ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135763761
(7S)-N-(2,5-dimethoxyphenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135622682
7-(2,3-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578666
N-(2,5-dimethoxyphenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3160947
(7R)-N-(2,5-dimethoxyphenyl)-5-methyl-7-(2-prop-2-enoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135880374
(7R)-N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744472
N-(2-methoxy-5-methylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656619
(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800177
7-(2,4-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793460
7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135579011
(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137158576
N-(2,4-dimethoxyphenyl)-7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135476896

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135744496) is (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cccs2)c1.
What is the InChIKey of (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SBKFWOCLZACAOQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-11-16(18(25)23-13-9-12(26-2)6-7-14(13)27-3)17(15-5-4-8-28-15)24-19(22-11)20-10-21-24/h4-10,17H,1-3H3,(H,23,25)(H,20,21,22)/t17-/m1/s1.
What are the key properties of (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-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 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135744496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).