N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide

C22H23N5O2S — CID 110211584

IUPACN-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)C(C)Cc4cccs4)nn3cn2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14(11-18-5-4-10-30-18)22(28)24-15(2)21-25-20-12-19(23-13-27(20)26-21)16-6-8-17(29-3)9-7-16/h4-10,12-15H,11H2,1-3H3,(H,24,28)/t14?,15-/m0/s1
InChIKeyNGEAYZXYFGXSHT-LOACHALJSA-N
MW421.53 g/mol
LogP3.92
Rot. Bonds7

About N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide

N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide (PubChem CID 110211584) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide
PubChem CID110211584
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)C(C)Cc4cccs4)nn3cn2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14(11-18-5-4-10-30-18)22(28)24-15(2)21-25-20-12-19(23-13-27(20)26-21)16-6-8-17(29-3)9-7-16/h4-10,12-15H,11H2,1-3H3,(H,24,28)/t14?,15-/m0/s1
InChIKeyNGEAYZXYFGXSHT-LOACHALJSA-N
XLogP3.92
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide?
The IUPAC name of N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide (CID 110211584) is N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide?
The canonical SMILES for N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide is COc1ccc(-c2cc3nc([C@H](C)NC(=O)C(C)Cc4cccs4)nn3cn2)cc1.
What is the InChIKey of N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide?
The InChIKey is NGEAYZXYFGXSHT-LOACHALJSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14(11-18-5-4-10-30-18)22(28)24-15(2)21-25-20-12-19(23-13-27(20)26-21)16-6-8-17(29-3)9-7-16/h4-10,12-15H,11H2,1-3H3,(H,24,28)/t14?,15-/m0/s1.
What are the key properties of N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide?
N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide has a molecular weight of 421.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 110211584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).