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

C26H31ClN4O3S — CID 23108802

IUPAC3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
SMILESCOc1ccc(CN2CCN(c3ncsc3CNC(=O)c3cccc(Cl)c3C)CC2C)cc1OC
InChIInChI=1S/C26H31ClN4O3S/c1-17-14-31(11-10-30(17)15-19-8-9-22(33-3)23(12-19)34-4)25-24(35-16-29-25)13-28-26(32)20-6-5-7-21(27)18(20)2/h5-9,12,16-17H,10-11,13-15H2,1-4H3,(H,28,32)
InChIKeyZEJJQRDDCBBCNY-UHFFFAOYSA-N
MW515.08 g/mol
LogP4.76
Rot. Bonds8

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

3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide (PubChem CID 23108802) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
PubChem CID23108802
Molecular FormulaC26H31ClN4O3S
Molecular Weight515.08 g/mol
Exact Mass514.18
IUPAC Name3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
SMILESCOc1ccc(CN2CCN(c3ncsc3CNC(=O)c3cccc(Cl)c3C)CC2C)cc1OC
InChIInChI=1S/C26H31ClN4O3S/c1-17-14-31(11-10-30(17)15-19-8-9-22(33-3)23(12-19)34-4)25-24(35-16-29-25)13-28-26(32)20-6-5-7-21(27)18(20)2/h5-9,12,16-17H,10-11,13-15H2,1-4H3,(H,28,32)
InChIKeyZEJJQRDDCBBCNY-UHFFFAOYSA-N
XLogP4.76
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide
CID 23108891
3-chloro-N-[[2-[4-cyano-1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108593
3-chloro-N-[[4-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108813
(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 23395638
2-[4-[(6-chloro-2-pyridinyl)sulfonyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 46084570
2-chloro-N-[[(1S)-6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148305
N-[4-[(3S)-4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]phenyl]-N-ethyl-3-fluorobenzenesulfonamide
CID 145113368
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 53180625
3-chloro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide
CID 23108491
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148317
N-[[4-(bromomethyl)phenyl]methyl]-3-chloro-2-methylbenzamide
CID 107233695
4-chloro-N-[[2-[4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]benzamide
CID 23108964

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide?
The IUPAC name of 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide (CID 23108802) is 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide?
The canonical SMILES for 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide is COc1ccc(CN2CCN(c3ncsc3CNC(=O)c3cccc(Cl)c3C)CC2C)cc1OC.
What is the InChIKey of 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide?
The InChIKey is ZEJJQRDDCBBCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-17-14-31(11-10-30(17)15-19-8-9-22(33-3)23(12-19)34-4)25-24(35-16-29-25)13-28-26(32)20-6-5-7-21(27)18(20)2/h5-9,12,16-17H,10-11,13-15H2,1-4H3,(H,28,32).
What are the key properties of 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide?
3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide has a molecular weight of 515.08 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-3-methylpiperazin-1-yl]-1,3-thiazol-5-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 23108802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).