[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone

C26H31N5O2S — CID 75118314

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CC(c4sc(-c5ccc(C)cc5)nc4C)NN3)CC2)cc1
InChIInChI=1S/C26H31N5O2S/c1-17-4-6-19(7-5-17)25-27-18(2)24(34-25)22-16-23(29-28-22)26(32)31-14-12-30(13-15-31)20-8-10-21(33-3)11-9-20/h4-11,22-23,28-29H,12-16H2,1-3H3
InChIKeyBNQOJSOAHJPVDO-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.69
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone (PubChem CID 75118314) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone
PubChem CID75118314
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CC(c4sc(-c5ccc(C)cc5)nc4C)NN3)CC2)cc1
InChIInChI=1S/C26H31N5O2S/c1-17-4-6-19(7-5-17)25-27-18(2)24(34-25)22-16-23(29-28-22)26(32)31-14-12-30(13-15-31)20-8-10-21(33-3)11-9-20/h4-11,22-23,28-29H,12-16H2,1-3H3
InChIKeyBNQOJSOAHJPVDO-UHFFFAOYSA-N
XLogP3.69
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone (CID 75118314) is [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone is COc1ccc(N2CCN(C(=O)C3CC(c4sc(-c5ccc(C)cc5)nc4C)NN3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone?
The InChIKey is BNQOJSOAHJPVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-17-4-6-19(7-5-17)25-27-18(2)24(34-25)22-16-23(29-28-22)26(32)31-14-12-30(13-15-31)20-8-10-21(33-3)11-9-20/h4-11,22-23,28-29H,12-16H2,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone has a molecular weight of 477.63 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[5-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]pyrazolidin-3-yl]methanone is sourced from PubChem (CID 75118314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).