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

C28H27Cl2N3OS — CID 155554864

IUPAC4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)cc1
InChIInChI=1S/C28H27Cl2N3OS/c1-34-25-12-2-19(3-13-25)18-33-16-14-24(15-17-33)31-28-32-26(20-4-8-22(29)9-5-20)27(35-28)21-6-10-23(30)11-7-21/h2-13,24H,14-18H2,1H3,(H,31,32)
InChIKeyNIYJGHRSFITDCK-UHFFFAOYSA-N
MW524.52 g/mol
LogP7.87
Rot. Bonds7

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

4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 155554864) has the molecular formula C28H27Cl2N3OS and a molecular weight of 524.52 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine
PubChem CID155554864
Molecular FormulaC28H27Cl2N3OS
Molecular Weight524.52 g/mol
Exact Mass523.13
IUPAC Name4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)cc1
InChIInChI=1S/C28H27Cl2N3OS/c1-34-25-12-2-19(3-13-25)18-33-16-14-24(15-17-33)31-28-32-26(20-4-8-22(29)9-5-20)27(35-28)21-6-10-23(30)11-7-21/h2-13,24H,14-18H2,1H3,(H,31,32)
InChIKeyNIYJGHRSFITDCK-UHFFFAOYSA-N
XLogP7.87
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine (CID 155554864) is 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine is COc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)cc1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is NIYJGHRSFITDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3OS/c1-34-25-12-2-19(3-13-25)18-33-16-14-24(15-17-33)31-28-32-26(20-4-8-22(29)9-5-20)27(35-28)21-6-10-23(30)11-7-21/h2-13,24H,14-18H2,1H3,(H,31,32).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine?
4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 524.52 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155554864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).