[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone

C24H29ClN4OS — CID 5224653

IUPAC[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN4OS/c1-16-21(26-15-29(16)13-17-5-7-19(25)8-6-17)23(30)28-11-9-18(10-12-28)22-27-20(14-31-22)24(2,3)4/h5-8,14-15,18H,9-13H2,1-4H3
InChIKeySNLVVAAGPAKSER-UHFFFAOYSA-N
MW457.04 g/mol
LogP5.67
Rot. Bonds4

About [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone

[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone (PubChem CID 5224653) has the molecular formula C24H29ClN4OS and a molecular weight of 457.04 g/mol. Its IUPAC name is [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone
PubChem CID5224653
Molecular FormulaC24H29ClN4OS
Molecular Weight457.04 g/mol
Exact Mass456.18
IUPAC Name[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN4OS/c1-16-21(26-15-29(16)13-17-5-7-19(25)8-6-17)23(30)28-11-9-18(10-12-28)22-27-20(14-31-22)24(2,3)4/h5-8,14-15,18H,9-13H2,1-4H3
InChIKeySNLVVAAGPAKSER-UHFFFAOYSA-N
XLogP5.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.04
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone?
The IUPAC name of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone (CID 5224653) is [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone.
What is the SMILES notation for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone?
The canonical SMILES for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone is Cc1c(C(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone?
The InChIKey is SNLVVAAGPAKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4OS/c1-16-21(26-15-29(16)13-17-5-7-19(25)8-6-17)23(30)28-11-9-18(10-12-28)22-27-20(14-31-22)24(2,3)4/h5-8,14-15,18H,9-13H2,1-4H3.
What are the key properties of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone?
[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone has a molecular weight of 457.04 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-[1-[(4-chlorophenyl)methyl]-5-methylimidazol-4-yl]methanone is sourced from PubChem (CID 5224653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).