N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine

C29H31N3S — CID 155541705

IUPACN-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31N3S/c1-21-8-12-24(13-9-21)27-28(25-14-10-22(2)11-15-25)33-29(31-27)30-26-16-18-32(19-17-26)20-23-6-4-3-5-7-23/h3-15,26H,16-20H2,1-2H3,(H,30,31)
InChIKeyUFCCFJLCKHGETC-UHFFFAOYSA-N
MW453.66 g/mol
LogP7.17
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine

N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 155541705) has the molecular formula C29H31N3S and a molecular weight of 453.66 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID155541705
Molecular FormulaC29H31N3S
Molecular Weight453.66 g/mol
Exact Mass453.22
IUPAC NameN-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31N3S/c1-21-8-12-24(13-9-21)27-28(25-14-10-22(2)11-15-25)33-29(31-27)30-26-16-18-32(19-17-26)20-23-6-4-3-5-7-23/h3-15,26H,16-20H2,1-2H3,(H,30,31)
InChIKeyUFCCFJLCKHGETC-UHFFFAOYSA-N
XLogP7.17
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine (CID 155541705) is N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(-c2nc(NC3CCN(Cc4ccccc4)CC3)sc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is UFCCFJLCKHGETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3S/c1-21-8-12-24(13-9-21)27-28(25-14-10-22(2)11-15-25)33-29(31-27)30-26-16-18-32(19-17-26)20-23-6-4-3-5-7-23/h3-15,26H,16-20H2,1-2H3,(H,30,31).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine?
N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 453.66 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4,5-bis(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 155541705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).