(3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C20H23N5O — CID 129264817

IUPAC(3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCCC(C(C)=O)[C@H](Cc1ccc(-c2ccncc2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H23N5O/c1-3-4-18(14(2)26)19(20-22-24-25-23-20)13-15-5-7-16(8-6-15)17-9-11-21-12-10-17/h5-12,18-19H,3-4,13H2,1-2H3,(H,22,23,24,25)/t18?,19-/m0/s1
InChIKeyPRCGNCLUPGTAEK-GGYWPGCISA-N
MW349.44 g/mol
LogP3.59
Rot. Bonds8

About (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264817) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264817
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name(3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCCC(C(C)=O)[C@H](Cc1ccc(-c2ccncc2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H23N5O/c1-3-4-18(14(2)26)19(20-22-24-25-23-20)13-15-5-7-16(8-6-15)17-9-11-21-12-10-17/h5-12,18-19H,3-4,13H2,1-2H3,(H,22,23,24,25)/t18?,19-/m0/s1
InChIKeyPRCGNCLUPGTAEK-GGYWPGCISA-N
XLogP3.59
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264817) is (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCCC(C(C)=O)[C@H](Cc1ccc(-c2ccncc2)cc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is PRCGNCLUPGTAEK-GGYWPGCISA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-4-18(14(2)26)19(20-22-24-25-23-20)13-15-5-7-16(8-6-15)17-9-11-21-12-10-17/h5-12,18-19H,3-4,13H2,1-2H3,(H,22,23,24,25)/t18?,19-/m0/s1.
What are the key properties of (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 349.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-(4-pyridin-4-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).