1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C25H25F3N6O3S — CID 158119311

IUPAC1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(C2(C(=O)Nc3cc(C(=O)Cc4nnc(-c5cccnc5)s4)ccc3OC(F)(F)F)CC2)CC1
InChIInChI=1S/C25H25F3N6O3S/c1-33-9-11-34(12-10-33)24(6-7-24)23(36)30-18-13-16(4-5-20(18)37-25(26,27)28)19(35)14-21-31-32-22(38-21)17-3-2-8-29-15-17/h2-5,8,13,15H,6-7,9-12,14H2,1H3,(H,30,36)
InChIKeyFRKHWJQKRIMNQA-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.64
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 158119311) has the molecular formula C25H25F3N6O3S and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID158119311
Molecular FormulaC25H25F3N6O3S
Molecular Weight546.58 g/mol
Exact Mass546.17
IUPAC Name1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(C2(C(=O)Nc3cc(C(=O)Cc4nnc(-c5cccnc5)s4)ccc3OC(F)(F)F)CC2)CC1
InChIInChI=1S/C25H25F3N6O3S/c1-33-9-11-34(12-10-33)24(6-7-24)23(36)30-18-13-16(4-5-20(18)37-25(26,27)28)19(35)14-21-31-32-22(38-21)17-3-2-8-29-15-17/h2-5,8,13,15H,6-7,9-12,14H2,1H3,(H,30,36)
InChIKeyFRKHWJQKRIMNQA-UHFFFAOYSA-N
XLogP3.64
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-morpholin-4-yl-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 149018821
2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide
CID 147823861
4-chloro-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 118385687
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
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 86292836
N-[5-(2-aminopyrimidin-5-yl)-1,3,4-thiadiazol-2-yl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385809
N-[5-[2-[5-(2-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 158091741
3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzoic acid
CID 90460410
1-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 138516361
N-[5-[2-[5-(2-ethylphenyl)-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 159006291
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 90462425
ethyl 4-[5-[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)phenyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]piperazine-1-carboxylate
CID 160554145

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 158119311) is 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is CN1CCN(C2(C(=O)Nc3cc(C(=O)Cc4nnc(-c5cccnc5)s4)ccc3OC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is FRKHWJQKRIMNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3S/c1-33-9-11-34(12-10-33)24(6-7-24)23(36)30-18-13-16(4-5-20(18)37-25(26,27)28)19(35)14-21-31-32-22(38-21)17-3-2-8-29-15-17/h2-5,8,13,15H,6-7,9-12,14H2,1H3,(H,30,36).
What are the key properties of 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-N-[5-[2-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)acetyl]-2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158119311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).