4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide

C30H33N7O2S — CID 88994586

IUPAC4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cnc5nc(NC(=O)C6CC6)sc5n4)cc3)cc2C)CC1
InChIInChI=1S/C30H33N7O2S/c1-3-36-12-14-37(15-13-36)18-23-10-11-24(16-19(23)2)32-27(38)21-6-4-20(5-7-21)25-17-31-26-29(33-25)40-30(34-26)35-28(39)22-8-9-22/h4-7,10-11,16-17,22H,3,8-9,12-15,18H2,1-2H3,(H,32,38)(H,31,34,35,39)
InChIKeyRMLIRAJQGIVQEZ-UHFFFAOYSA-N
MW555.71 g/mol
LogP4.80
Rot. Bonds8

About 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide

4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide (PubChem CID 88994586) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide.

Molecular Properties

Compound Name4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide
PubChem CID88994586
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC Name4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cnc5nc(NC(=O)C6CC6)sc5n4)cc3)cc2C)CC1
InChIInChI=1S/C30H33N7O2S/c1-3-36-12-14-37(15-13-36)18-23-10-11-24(16-19(23)2)32-27(38)21-6-4-20(5-7-21)25-17-31-26-29(33-25)40-30(34-26)35-28(39)22-8-9-22/h4-7,10-11,16-17,22H,3,8-9,12-15,18H2,1-2H3,(H,32,38)(H,31,34,35,39)
InChIKeyRMLIRAJQGIVQEZ-UHFFFAOYSA-N
XLogP4.80
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.71
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-N-[3-methoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 90785697
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CID 16746041
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59833838
N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129061283
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
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
N-[5-(4-ethylpiperazine-1-carbonyl)-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 78833699
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 167600959
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616
4-(cyclopropanecarbonylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
CID 18128666
4-[2-chloro-5-(cyclohexanecarbonylamino)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371224
3-methyl-N-(4-methylphenyl)-4-(morpholin-4-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide?
The IUPAC name of 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide (CID 88994586) is 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide.
What is the SMILES notation for 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide?
The canonical SMILES for 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cnc5nc(NC(=O)C6CC6)sc5n4)cc3)cc2C)CC1.
What is the InChIKey of 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide?
The InChIKey is RMLIRAJQGIVQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-3-36-12-14-37(15-13-36)18-23-10-11-24(16-19(23)2)32-27(38)21-6-4-20(5-7-21)25-17-31-26-29(33-25)40-30(34-26)35-28(39)22-8-9-22/h4-7,10-11,16-17,22H,3,8-9,12-15,18H2,1-2H3,(H,32,38)(H,31,34,35,39).
What are the key properties of 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide?
4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide has a molecular weight of 555.71 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[4,5-b]pyrazin-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]benzamide is sourced from PubChem (CID 88994586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).