N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

C24H22N6O2 — CID 162365681

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C24H22N6O2/c31-24(27-20-10-13-32-21-7-2-1-6-19(20)21)17-4-3-5-18(14-17)26-15-22-28-23(30-29-22)16-8-11-25-12-9-16/h1-9,11-12,14,20,26H,10,13,15H2,(H,27,31)(H,28,29,30)/t20-/m0/s1
InChIKeyUEUJKVGHFCPJHE-FQEVSTJZSA-N
MW426.48 g/mol
LogP3.73
Rot. Bonds6

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (PubChem CID 162365681) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
PubChem CID162365681
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C24H22N6O2/c31-24(27-20-10-13-32-21-7-2-1-6-19(20)21)17-4-3-5-18(14-17)26-15-22-28-23(30-29-22)16-8-11-25-12-9-16/h1-9,11-12,14,20,26H,10,13,15H2,(H,27,31)(H,28,29,30)/t20-/m0/s1
InChIKeyUEUJKVGHFCPJHE-FQEVSTJZSA-N
XLogP3.73
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (CID 162365681) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is O=C(N[C@H]1CCOc2ccccc21)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
The InChIKey is UEUJKVGHFCPJHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N6O2/c31-24(27-20-10-13-32-21-7-2-1-6-19(20)21)17-4-3-5-18(14-17)26-15-22-28-23(30-29-22)16-8-11-25-12-9-16/h1-9,11-12,14,20,26H,10,13,15H2,(H,27,31)(H,28,29,30)/t20-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide has a molecular weight of 426.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 162365681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).