3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride

C24H25ClF3N7O3S — CID 129021621

IUPAC3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
SMILESCN1CCN(C2(C(=O)Nc3cc(C(=O)Nc4nnc(-c5ccccn5)s4)ccc3OC(F)(F)F)CC2)CC1.Cl
InChIInChI=1S/C24H24F3N7O3S.ClH/c1-33-10-12-34(13-11-33)23(7-8-23)21(36)29-17-14-15(5-6-18(17)37-24(25,26)27)19(35)30-22-32-31-20(38-22)16-4-2-3-9-28-16;/h2-6,9,14H,7-8,10-13H2,1H3,(H,29,36)(H,30,32,35);1H
InChIKeyCZNHGORTFGKZLQ-UHFFFAOYSA-N
MW584.02 g/mol
LogP3.89
Rot. Bonds7

About 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride

3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride (PubChem CID 129021621) has the molecular formula C24H25ClF3N7O3S and a molecular weight of 584.02 g/mol. Its IUPAC name is 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
PubChem CID129021621
Molecular FormulaC24H25ClF3N7O3S
Molecular Weight584.02 g/mol
Exact Mass583.14
IUPAC Name3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
SMILESCN1CCN(C2(C(=O)Nc3cc(C(=O)Nc4nnc(-c5ccccn5)s4)ccc3OC(F)(F)F)CC2)CC1.Cl
InChIInChI=1S/C24H24F3N7O3S.ClH/c1-33-10-12-34(13-11-33)23(7-8-23)21(36)29-17-14-15(5-6-18(17)37-24(25,26)27)19(35)30-22-32-31-20(38-22)16-4-2-3-9-28-16;/h2-6,9,14H,7-8,10-13H2,1H3,(H,29,36)(H,30,32,35);1H
InChIKeyCZNHGORTFGKZLQ-UHFFFAOYSA-N
XLogP3.89
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.02
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride?
The IUPAC name of 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride (CID 129021621) is 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride.
What is the SMILES notation for 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride?
The canonical SMILES for 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride is CN1CCN(C2(C(=O)Nc3cc(C(=O)Nc4nnc(-c5ccccn5)s4)ccc3OC(F)(F)F)CC2)CC1.Cl.
What is the InChIKey of 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride?
The InChIKey is CZNHGORTFGKZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O3S.ClH/c1-33-10-12-34(13-11-33)23(7-8-23)21(36)29-17-14-15(5-6-18(17)37-24(25,26)27)19(35)30-22-32-31-20(38-22)16-4-2-3-9-28-16;/h2-6,9,14H,7-8,10-13H2,1H3,(H,29,36)(H,30,32,35);1H.
What are the key properties of 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride?
3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride has a molecular weight of 584.02 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide;hydrochloride is sourced from PubChem (CID 129021621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).