5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole

C29H37N3O2S — CID 52919397

IUPAC5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
SMILESCOc1ccc(N2CCN(Cc3sc(C)nc3C)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H37N3O2S/c1-21-29(35-22(2)30-21)20-32-16-15-31(19-25(32)17-23-9-5-4-6-10-23)24-13-14-27(33-3)28(18-24)34-26-11-7-8-12-26/h4-6,9-10,13-14,18,25-26H,7-8,11-12,15-17,19-20H2,1-3H3/t25-/m0/s1
InChIKeyCMZQPRZKFFZEMR-VWLOTQADSA-N
MW491.70 g/mol
LogP6.02
Rot. Bonds8

About 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole

5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole (PubChem CID 52919397) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
PubChem CID52919397
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC Name5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
SMILESCOc1ccc(N2CCN(Cc3sc(C)nc3C)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H37N3O2S/c1-21-29(35-22(2)30-21)20-32-16-15-31(19-25(32)17-23-9-5-4-6-10-23)24-13-14-27(33-3)28(18-24)34-26-11-7-8-12-26/h4-6,9-10,13-14,18,25-26H,7-8,11-12,15-17,19-20H2,1-3H3/t25-/m0/s1
InChIKeyCMZQPRZKFFZEMR-VWLOTQADSA-N
XLogP6.02
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole (CID 52919397) is 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole is COc1ccc(N2CCN(Cc3sc(C)nc3C)[C@@H](Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole?
The InChIKey is CMZQPRZKFFZEMR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-21-29(35-22(2)30-21)20-32-16-15-31(19-25(32)17-23-9-5-4-6-10-23)24-13-14-27(33-3)28(18-24)34-26-11-7-8-12-26/h4-6,9-10,13-14,18,25-26H,7-8,11-12,15-17,19-20H2,1-3H3/t25-/m0/s1.
What are the key properties of 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole?
5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole has a molecular weight of 491.70 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 52919397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).