4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine

C29H29Cl2N3S — CID 155545951

IUPAC4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
SMILESCc1ccccc1CN1CCC(CNc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C29H29Cl2N3S/c1-20-4-2-3-5-24(20)19-34-16-14-21(15-17-34)18-32-29-33-27(22-6-10-25(30)11-7-22)28(35-29)23-8-12-26(31)13-9-23/h2-13,21H,14-19H2,1H3,(H,32,33)
InChIKeyKDHWXYCRFWFNAS-UHFFFAOYSA-N
MW522.55 g/mol
LogP8.42
Rot. Bonds7

About 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine

4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 155545951) has the molecular formula C29H29Cl2N3S and a molecular weight of 522.55 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
PubChem CID155545951
Molecular FormulaC29H29Cl2N3S
Molecular Weight522.55 g/mol
Exact Mass521.15
IUPAC Name4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
SMILESCc1ccccc1CN1CCC(CNc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C29H29Cl2N3S/c1-20-4-2-3-5-24(20)19-34-16-14-21(15-17-34)18-32-29-33-27(22-6-10-25(30)11-7-22)28(35-29)23-8-12-26(31)13-9-23/h2-13,21H,14-19H2,1H3,(H,32,33)
InChIKeyKDHWXYCRFWFNAS-UHFFFAOYSA-N
XLogP8.42
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine (CID 155545951) is 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine is Cc1ccccc1CN1CCC(CNc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is KDHWXYCRFWFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3S/c1-20-4-2-3-5-24(20)19-34-16-14-21(15-17-34)18-32-29-33-27(22-6-10-25(30)11-7-22)28(35-29)23-8-12-26(31)13-9-23/h2-13,21H,14-19H2,1H3,(H,32,33).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine?
4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 522.55 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155545951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).