4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one

C22H28N6O2S — CID 121114780

IUPAC4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C22H28N6O2S/c1-15-18(31-21(23-15)27-11-5-6-12-27)20(29)26-13-9-16(10-14-26)19-24-25(2)22(30)28(19)17-7-3-4-8-17/h5-6,11-12,16-17H,3-4,7-10,13-14H2,1-2H3
InChIKeyWRVANQRRAPHFNG-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.27
Rot. Bonds4

About 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one

4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121114780) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121114780
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCc1nc(-n2cccc2)sc1C(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C22H28N6O2S/c1-15-18(31-21(23-15)27-11-5-6-12-27)20(29)26-13-9-16(10-14-26)19-24-25(2)22(30)28(19)17-7-3-4-8-17/h5-6,11-12,16-17H,3-4,7-10,13-14H2,1-2H3
InChIKeyWRVANQRRAPHFNG-UHFFFAOYSA-N
XLogP3.27
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one (CID 121114780) is 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is Cc1nc(-n2cccc2)sc1C(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1.
What is the InChIKey of 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is WRVANQRRAPHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-15-18(31-21(23-15)27-11-5-6-12-27)20(29)26-13-9-16(10-14-26)19-24-25(2)22(30)28(19)17-7-3-4-8-17/h5-6,11-12,16-17H,3-4,7-10,13-14H2,1-2H3.
What are the key properties of 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 440.57 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-methyl-5-[1-(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121114780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).