3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C32H33F3N6O2S — CID 149173839

IUPAC3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H33F3N6O2S/c1-3-40-10-12-41(13-11-40)18-20-14-23(32(33,34)35)17-24(15-20)36-29(43)22-5-4-19(2)25(16-22)26-8-9-27-30(37-26)44-31(38-27)39-28(42)21-6-7-21/h4-5,8-9,14-17,21H,3,6-7,10-13,18H2,1-2H3,(H,36,43)(H,38,39,42)
InChIKeyWZOVTBUCLXRXBY-UHFFFAOYSA-N
MW622.72 g/mol
LogP6.42
Rot. Bonds8

About 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 149173839) has the molecular formula C32H33F3N6O2S and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID149173839
Molecular FormulaC32H33F3N6O2S
Molecular Weight622.72 g/mol
Exact Mass622.23
IUPAC Name3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H33F3N6O2S/c1-3-40-10-12-41(13-11-40)18-20-14-23(32(33,34)35)17-24(15-20)36-29(43)22-5-4-19(2)25(16-22)26-8-9-27-30(37-26)44-31(38-27)39-28(42)21-6-7-21/h4-5,8-9,14-17,21H,3,6-7,10-13,18H2,1-2H3,(H,36,43)(H,38,39,42)
InChIKeyWZOVTBUCLXRXBY-UHFFFAOYSA-N
XLogP6.42
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 149173839) is 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is WZOVTBUCLXRXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2S/c1-3-40-10-12-41(13-11-40)18-20-14-23(32(33,34)35)17-24(15-20)36-29(43)22-5-4-19(2)25(16-22)26-8-9-27-30(37-26)44-31(38-27)39-28(42)21-6-7-21/h4-5,8-9,14-17,21H,3,6-7,10-13,18H2,1-2H3,(H,36,43)(H,38,39,42).
What are the key properties of 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 622.72 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 149173839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).