4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide

C30H31N7OS — CID 174789263

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cnc3[nH]ccc3c2)cs1
InChIInChI=1S/C30H31N7OS/c1-20-3-8-25(33-29(38)22-6-4-21(5-7-22)18-37-13-11-36(2)12-14-37)16-26(20)34-30-35-27(19-39-30)24-15-23-9-10-31-28(23)32-17-24/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,31,32)(H,33,38)(H,34,35)
InChIKeyHDODCCZPMNQYDF-UHFFFAOYSA-N
MW537.69 g/mol
LogP5.74
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide (PubChem CID 174789263) has the molecular formula C30H31N7OS and a molecular weight of 537.69 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide
PubChem CID174789263
Molecular FormulaC30H31N7OS
Molecular Weight537.69 g/mol
Exact Mass537.23
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cnc3[nH]ccc3c2)cs1
InChIInChI=1S/C30H31N7OS/c1-20-3-8-25(33-29(38)22-6-4-21(5-7-22)18-37-13-11-36(2)12-14-37)16-26(20)34-30-35-27(19-39-30)24-15-23-9-10-31-28(23)32-17-24/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,31,32)(H,33,38)(H,34,35)
InChIKeyHDODCCZPMNQYDF-UHFFFAOYSA-N
XLogP5.74
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 59279401
ethane;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 144702954
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(dipropylamino)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-4-(morpholin-4-ylmethyl)benzamide
CID 87968495
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
N-[4-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58398651
4-(hydroxymethyl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 10319726
N-[3-[[5-(1,2-dihydropyridin-3-yl)-1,3,4-thiadiazol-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 143267089
CID 123634057
CID 123634057
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-[4-methyl-3-[2-tri(propan-2-yl)silylethynyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 90468142
N-[3-[(4-imidazo[1,2-b]pyridazin-3-yl-1,3-thiazol-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 72704853
N-[3-[[4-(2,7-dihydrooxazepin-4-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134159846

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide (CID 174789263) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cnc3[nH]ccc3c2)cs1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide?
The InChIKey is HDODCCZPMNQYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7OS/c1-20-3-8-25(33-29(38)22-6-4-21(5-7-22)18-37-13-11-36(2)12-14-37)16-26(20)34-30-35-27(19-39-30)24-15-23-9-10-31-28(23)32-17-24/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,31,32)(H,33,38)(H,34,35).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide has a molecular weight of 537.69 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 174789263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).