4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

C33H36Cl2N4OS — CID 139908106

IUPAC4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCN1CCC(Cc2csc(Nc3c(Cl)cccc3Cl)n2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36Cl2N4OS/c1-38(2)31(40)33(25-10-5-3-6-11-25,26-12-7-4-8-13-26)18-21-39-19-16-24(17-20-39)22-27-23-41-32(36-27)37-30-28(34)14-9-15-29(30)35/h3-15,23-24H,16-22H2,1-2H3,(H,36,37)
InChIKeyJTQPEHVAORKGML-UHFFFAOYSA-N
MW607.65 g/mol
LogP7.91
Rot. Bonds10

About 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide (PubChem CID 139908106) has the molecular formula C33H36Cl2N4OS and a molecular weight of 607.65 g/mol. Its IUPAC name is 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
PubChem CID139908106
Molecular FormulaC33H36Cl2N4OS
Molecular Weight607.65 g/mol
Exact Mass606.20
IUPAC Name4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
SMILESCN(C)C(=O)C(CCN1CCC(Cc2csc(Nc3c(Cl)cccc3Cl)n2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H36Cl2N4OS/c1-38(2)31(40)33(25-10-5-3-6-11-25,26-12-7-4-8-13-26)18-21-39-19-16-24(17-20-39)22-27-23-41-32(36-27)37-30-28(34)14-9-15-29(30)35/h3-15,23-24H,16-22H2,1-2H3,(H,36,37)
InChIKeyJTQPEHVAORKGML-UHFFFAOYSA-N
XLogP7.91
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The IUPAC name of 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide (CID 139908106) is 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The canonical SMILES for 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide is CN(C)C(=O)C(CCN1CCC(Cc2csc(Nc3c(Cl)cccc3Cl)n2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
The InChIKey is JTQPEHVAORKGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N4OS/c1-38(2)31(40)33(25-10-5-3-6-11-25,26-12-7-4-8-13-26)18-21-39-19-16-24(17-20-39)22-27-23-41-32(36-27)37-30-28(34)14-9-15-29(30)35/h3-15,23-24H,16-22H2,1-2H3,(H,36,37).
What are the key properties of 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide?
4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide has a molecular weight of 607.65 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(2,6-dichloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide is sourced from PubChem (CID 139908106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).