(4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone

C23H31N3O4S — CID 59337735

IUPAC(4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
SMILESCOc1cc(-c2nc(C)c(C(=O)N3CCN(C4CCCC4)CC3)s2)cc(OC)c1OC
InChIInChI=1S/C23H31N3O4S/c1-15-21(23(27)26-11-9-25(10-12-26)17-7-5-6-8-17)31-22(24-15)16-13-18(28-2)20(30-4)19(14-16)29-3/h13-14,17H,5-12H2,1-4H3
InChIKeyHIBSFBSJWNUTIX-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.84
Rot. Bonds6

About (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone

(4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone (PubChem CID 59337735) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
PubChem CID59337735
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
SMILESCOc1cc(-c2nc(C)c(C(=O)N3CCN(C4CCCC4)CC3)s2)cc(OC)c1OC
InChIInChI=1S/C23H31N3O4S/c1-15-21(23(27)26-11-9-25(10-12-26)17-7-5-6-8-17)31-22(24-15)16-13-18(28-2)20(30-4)19(14-16)29-3/h13-14,17H,5-12H2,1-4H3
InChIKeyHIBSFBSJWNUTIX-UHFFFAOYSA-N
XLogP3.84
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone (CID 59337735) is (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone is COc1cc(-c2nc(C)c(C(=O)N3CCN(C4CCCC4)CC3)s2)cc(OC)c1OC.
What is the InChIKey of (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is HIBSFBSJWNUTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-15-21(23(27)26-11-9-25(10-12-26)17-7-5-6-8-17)31-22(24-15)16-13-18(28-2)20(30-4)19(14-16)29-3/h13-14,17H,5-12H2,1-4H3.
What are the key properties of (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
(4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 445.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentylpiperazin-1-yl)-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 59337735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).