3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide

C22H27N5O3 — CID 46966704

IUPAC3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)C4CCCC(OC)C4)nn3cn2)cc1
InChIInChI=1S/C22H27N5O3/c1-14(24-22(28)16-5-4-6-18(11-16)30-3)21-25-20-12-19(23-13-27(20)26-21)15-7-9-17(29-2)10-8-15/h7-10,12-14,16,18H,4-6,11H2,1-3H3,(H,24,28)/t14-,16?,18?/m0/s1
InChIKeyDAPRARFVTOPTAE-NXVRBGIVSA-N
MW409.49 g/mol
LogP3.18
Rot. Bonds6

About 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide

3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 46966704) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID46966704
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)C4CCCC(OC)C4)nn3cn2)cc1
InChIInChI=1S/C22H27N5O3/c1-14(24-22(28)16-5-4-6-18(11-16)30-3)21-25-20-12-19(23-13-27(20)26-21)15-7-9-17(29-2)10-8-15/h7-10,12-14,16,18H,4-6,11H2,1-3H3,(H,24,28)/t14-,16?,18?/m0/s1
InChIKeyDAPRARFVTOPTAE-NXVRBGIVSA-N
XLogP3.18
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
CID 110211568
N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 110211580
N-[(1R)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-(4-methylphenoxy)propanamide
CID 110211548
2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
CID 92603541
2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
CID 110211571
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
N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-(3-methoxyphenyl)acetamide
CID 92603498
N-[(1S)-1-[7-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 110211559
cis-(1R,3S)-N-[4-(2,3-dimethylimidazo[1,2-b][1,2,4]triazin-6-yl)phenyl]-3-methoxycyclohexane-1-carboxamide
CID 92612806
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635790
cis-(1S,3R)-3-methoxy-N-[(2R)-1-(4-methyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)propan-2-yl]cyclohexane-1-carboxamide
CID 125037300
N-[(1S)-1-[7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 92605956

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide (CID 46966704) is 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide is COc1ccc(-c2cc3nc([C@H](C)NC(=O)C4CCCC(OC)C4)nn3cn2)cc1.
What is the InChIKey of 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is DAPRARFVTOPTAE-NXVRBGIVSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14(24-22(28)16-5-4-6-18(11-16)30-3)21-25-20-12-19(23-13-27(20)26-21)15-7-9-17(29-2)10-8-15/h7-10,12-14,16,18H,4-6,11H2,1-3H3,(H,24,28)/t14-,16?,18?/m0/s1.
What are the key properties of 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide?
3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46966704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).