N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide

C26H29ClN4O2S — CID 53308305

IUPACN-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3csc(C4CC4)n3)c(Cl)c2)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C26H29ClN4O2S/c1-30-9-11-31(12-10-30)15-18-13-20(33-2)6-8-21(18)25(32)28-19-5-7-22(23(27)14-19)24-16-34-26(29-24)17-3-4-17/h5-8,13-14,16-17H,3-4,9-12,15H2,1-2H3,(H,28,32)
InChIKeyHNGFJUXYPWVKEH-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.35
Rot. Bonds7

About N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 53308305) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID53308305
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC NameN-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3csc(C4CC4)n3)c(Cl)c2)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C26H29ClN4O2S/c1-30-9-11-31(12-10-30)15-18-13-20(33-2)6-8-21(18)25(32)28-19-5-7-22(23(27)14-19)24-16-34-26(29-24)17-3-4-17/h5-8,13-14,16-17H,3-4,9-12,15H2,1-2H3,(H,28,32)
InChIKeyHNGFJUXYPWVKEH-UHFFFAOYSA-N
XLogP5.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 53307233
2-(butylamino)-N-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide
CID 123467518
N-[3-chloro-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide
CID 53308303
2-chloro-N-[3-chloro-4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide;2-chloro-N-[3-chloro-4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-4-methylsulfonylbenzamide;N-[3-chloro-4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-2-(2-hydroxyethylamino)-4-methoxybenzamide;N-[3-chloro-4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide;N-[3-chloro-4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-(morpholin-4-ylmethyl)benzamide;N-[3-chloro-4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-4-methylsulfonylbenzamide;2,4-dichloro-N-[3-chloro-4-(2-ethyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 159719586
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)oxybenzamide
CID 146556290
1-(cyclohexylmethyl)-N-(3,4-dichlorophenyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 58740241
2-ethyl-N-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-4-methoxybenzamide;N-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-2,4-dimethoxybenzamide;N-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-2-fluoro-4-methoxybenzamide;N-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-2-fluoro-4-methylsulfonylbenzamide;N-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-methylbenzamide;N-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-2-methyl-4-methylsulfonylbenzamide
CID 159419781
N-[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-7-methoxy-2-oxochromene-3-carboxamide
CID 122164695
4-(4-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazole;hydrochloride
CID 71319327
N-(3-chloro-4-methoxyphenyl)-2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55432519
N-(5-methoxy-2-phenylphenyl)-2-(1-pentylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 59209312
1-[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]ethanone
CID 58236539

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 53308305) is N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3csc(C4CC4)n3)c(Cl)c2)c(CN2CCN(C)CC2)c1.
What is the InChIKey of N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is HNGFJUXYPWVKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-30-9-11-31(12-10-30)15-18-13-20(33-2)6-8-21(18)25(32)28-19-5-7-22(23(27)14-19)24-16-34-26(29-24)17-3-4-17/h5-8,13-14,16-17H,3-4,9-12,15H2,1-2H3,(H,28,32).
What are the key properties of N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 497.06 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-4-methoxy-2-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 53308305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).