[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C23H32N4OS — CID 24791015

IUPAC[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C(C)C)n3)C2)CC1
InChIInChI=1S/C23H32N4OS/c1-17(2)22-24-20(16-29-22)23(28)27-10-6-8-19(15-27)25-11-13-26(14-12-25)21-9-5-4-7-18(21)3/h4-5,7,9,16-17,19H,6,8,10-15H2,1-3H3
InChIKeyXMUYRXKCIBQDTA-UHFFFAOYSA-N
MW412.60 g/mol
LogP4.00
Rot. Bonds4

About [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 24791015) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID24791015
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C(C)C)n3)C2)CC1
InChIInChI=1S/C23H32N4OS/c1-17(2)22-24-20(16-29-22)23(28)27-10-6-8-19(15-27)25-11-13-26(14-12-25)21-9-5-4-7-18(21)3/h4-5,7,9,16-17,19H,6,8,10-15H2,1-3H3
InChIKeyXMUYRXKCIBQDTA-UHFFFAOYSA-N
XLogP4.00
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 24791015) is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is Cc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C(C)C)n3)C2)CC1.
What is the InChIKey of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is XMUYRXKCIBQDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-17(2)22-24-20(16-29-22)23(28)27-10-6-8-19(15-27)25-11-13-26(14-12-25)21-9-5-4-7-18(21)3/h4-5,7,9,16-17,19H,6,8,10-15H2,1-3H3.
What are the key properties of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 412.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 24791015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).