4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide

C22H23ClN4O2S — CID 172653543

IUPAC4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide
SMILESCOc1ccc(Cc2cnc(NC(=O)N3CCN(c4ccc(Cl)cc4)CC3)s2)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-29-19-8-2-16(3-9-19)14-20-15-24-21(30-20)25-22(28)27-12-10-26(11-13-27)18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,25,28)
InChIKeyTUVCDCPXLWWEEE-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.75
Rot. Bonds5

About 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide

4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide (PubChem CID 172653543) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide
PubChem CID172653543
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide
SMILESCOc1ccc(Cc2cnc(NC(=O)N3CCN(c4ccc(Cl)cc4)CC3)s2)cc1
InChIInChI=1S/C22H23ClN4O2S/c1-29-19-8-2-16(3-9-19)14-20-15-24-21(30-20)25-22(28)27-12-10-26(11-13-27)18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,25,28)
InChIKeyTUVCDCPXLWWEEE-UHFFFAOYSA-N
XLogP4.75
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide (CID 172653543) is 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide is COc1ccc(Cc2cnc(NC(=O)N3CCN(c4ccc(Cl)cc4)CC3)s2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide?
The InChIKey is TUVCDCPXLWWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-29-19-8-2-16(3-9-19)14-20-15-24-21(30-20)25-22(28)27-12-10-26(11-13-27)18-6-4-17(23)5-7-18/h2-9,15H,10-14H2,1H3,(H,24,25,28).
What are the key properties of 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide?
4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide has a molecular weight of 442.97 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 172653543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).