ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide

C28H35N7O2S — CID 143619352

IUPACethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide
SMILESCC.CC(NC(=O)c1nc2c(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]nc2s1)c1ccccc1
InChIInChI=1S/C26H29N7O2S.C2H6/c1-17(19-6-4-3-5-7-19)27-24(35)26-28-21-22(30-31-25(21)36-26)29-23(34)20-10-8-18(9-11-20)16-33-14-12-32(2)13-15-33;1-2/h3-11,17H,12-16H2,1-2H3,(H,27,35)(H2,29,30,31,34);1-2H3
InChIKeyXKOZFUPKBWJSLF-UHFFFAOYSA-N
MW533.70 g/mol
LogP4.54
Rot. Bonds7

About ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide

ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide (PubChem CID 143619352) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound Nameethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide
PubChem CID143619352
Molecular FormulaC28H35N7O2S
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC Nameethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide
SMILESCC.CC(NC(=O)c1nc2c(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]nc2s1)c1ccccc1
InChIInChI=1S/C26H29N7O2S.C2H6/c1-17(19-6-4-3-5-7-19)27-24(35)26-28-21-22(30-31-25(21)36-26)29-23(34)20-10-8-18(9-11-20)16-33-14-12-32(2)13-15-33;1-2/h3-11,17H,12-16H2,1-2H3,(H,27,35)(H2,29,30,31,34);1-2H3
InChIKeyXKOZFUPKBWJSLF-UHFFFAOYSA-N
XLogP4.54
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85470505
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 43918790
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
N-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 90173853
(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 119359444
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53279578
N-[1-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 53281706
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70655056
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-[3-methyl-4-[2-tri(propan-2-yl)silylethynyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 90468143
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
3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 90761877

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide (CID 143619352) is ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide is CC.CC(NC(=O)c1nc2c(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]nc2s1)c1ccccc1.
What is the InChIKey of ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is XKOZFUPKBWJSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S.C2H6/c1-17(19-6-4-3-5-7-19)27-24(35)26-28-21-22(30-31-25(21)36-26)29-23(34)20-10-8-18(9-11-20)16-33-14-12-32(2)13-15-33;1-2/h3-11,17H,12-16H2,1-2H3,(H,27,35)(H2,29,30,31,34);1-2H3.
What are the key properties of ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide?
ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 143619352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).