(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one

C21H29N5O3 — CID 67535834

IUPAC(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)C(CCNn3cnnc3)C2)cc1OC1CCCC1
InChIInChI=1S/C21H29N5O3/c1-28-19-7-6-15(11-20(19)29-18-4-2-3-5-18)17-10-16(21(27)22-12-17)8-9-25-26-13-23-24-14-26/h6-7,11,13-14,16-18,25H,2-5,8-10,12H2,1H3,(H,22,27)/t16?,17-/m1/s1
InChIKeyVJJVDLPITCYXNZ-ZYMOGRSISA-N
MW399.50 g/mol
LogP2.46
Rot. Bonds8

About (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one

(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one (PubChem CID 67535834) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one
PubChem CID67535834
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)C(CCNn3cnnc3)C2)cc1OC1CCCC1
InChIInChI=1S/C21H29N5O3/c1-28-19-7-6-15(11-20(19)29-18-4-2-3-5-18)17-10-16(21(27)22-12-17)8-9-25-26-13-23-24-14-26/h6-7,11,13-14,16-18,25H,2-5,8-10,12H2,1H3,(H,22,27)/t16?,17-/m1/s1
InChIKeyVJJVDLPITCYXNZ-ZYMOGRSISA-N
XLogP2.46
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one?
The IUPAC name of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one (CID 67535834) is (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one.
What is the SMILES notation for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one?
The canonical SMILES for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one is COc1ccc([C@H]2CNC(=O)C(CCNn3cnnc3)C2)cc1OC1CCCC1.
What is the InChIKey of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one?
The InChIKey is VJJVDLPITCYXNZ-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H29N5O3/c1-28-19-7-6-15(11-20(19)29-18-4-2-3-5-18)17-10-16(21(27)22-12-17)8-9-25-26-13-23-24-14-26/h6-7,11,13-14,16-18,25H,2-5,8-10,12H2,1H3,(H,22,27)/t16?,17-/m1/s1.
What are the key properties of (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one?
(5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one has a molecular weight of 399.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[2-(1,2,4-triazol-4-ylamino)ethyl]piperidin-2-one is sourced from PubChem (CID 67535834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).