4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide

C25H29ClN4O3S — CID 23108964

IUPAC4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(c3ncc(CNC(=O)c4ccc(Cl)cc4)s3)C(C)C2)cc1OC
InChIInChI=1S/C25H29ClN4O3S/c1-17-15-29(16-18-4-9-22(32-2)23(12-18)33-3)10-11-30(17)25-28-14-21(34-25)13-27-24(31)19-5-7-20(26)8-6-19/h4-9,12,14,17H,10-11,13,15-16H2,1-3H3,(H,27,31)
InChIKeyMJYSQEQFIWUJFA-UHFFFAOYSA-N
MW501.05 g/mol
LogP4.45
Rot. Bonds8

About 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide

4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide (PubChem CID 23108964) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
PubChem CID23108964
Molecular FormulaC25H29ClN4O3S
Molecular Weight501.05 g/mol
Exact Mass500.16
IUPAC Name4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(c3ncc(CNC(=O)c4ccc(Cl)cc4)s3)C(C)C2)cc1OC
InChIInChI=1S/C25H29ClN4O3S/c1-17-15-29(16-18-4-9-22(32-2)23(12-18)33-3)10-11-30(17)25-28-14-21(34-25)13-27-24(31)19-5-7-20(26)8-6-19/h4-9,12,14,17H,10-11,13,15-16H2,1-3H3,(H,27,31)
InChIKeyMJYSQEQFIWUJFA-UHFFFAOYSA-N
XLogP4.45
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropanoyl]amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69240801
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(2,2-dimethylpropanoyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69242418
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]benzamide
CID 55781235
4-[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(cyclobutanecarbonyl)amino]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 69243203
1-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]indazole-6-carboxamide
CID 53084622
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 8590242
4-chloro-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]benzamide
CID 55745020
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752
3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108593
4-[(4-chlorophenyl)methoxy]-N-(furan-3-ylmethyl)-3-methoxybenzamide
CID 55702606
N-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-3,5-dimethylbenzamide
CID 23108978
N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 35885849

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide (CID 23108964) is 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide is COc1ccc(CN2CCN(c3ncc(CNC(=O)c4ccc(Cl)cc4)s3)C(C)C2)cc1OC.
What is the InChIKey of 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide?
The InChIKey is MJYSQEQFIWUJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-17-15-29(16-18-4-9-22(32-2)23(12-18)33-3)10-11-30(17)25-28-14-21(34-25)13-27-24(31)19-5-7-20(26)8-6-19/h4-9,12,14,17H,10-11,13,15-16H2,1-3H3,(H,27,31).
What are the key properties of 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide?
4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide has a molecular weight of 501.05 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide is sourced from PubChem (CID 23108964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).