[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate

C24H27F3N8O3S — CID 177337459

IUPAC[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate
SMILESO=C(Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)OC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N8O3S/c25-24(26,27)38-19-5-3-16(4-6-19)14-34-11-8-18(9-12-34)37-23(36)30-22-33-32-21(39-22)29-17-7-13-35(15-17)20-2-1-10-28-31-20/h1-6,10,17-18H,7-9,11-15H2,(H,29,32)(H,30,33,36)/t17-/m1/s1
InChIKeyZYGJDPXCDHDJGP-QGZVFWFLSA-N
MW564.59 g/mol
LogP4.13
Rot. Bonds8

About [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate

[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 177337459) has the molecular formula C24H27F3N8O3S and a molecular weight of 564.59 g/mol. Its IUPAC name is [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Name[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID177337459
Molecular FormulaC24H27F3N8O3S
Molecular Weight564.59 g/mol
Exact Mass564.19
IUPAC Name[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate
SMILESO=C(Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)OC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N8O3S/c25-24(26,27)38-19-5-3-16(4-6-19)14-34-11-8-18(9-12-34)37-23(36)30-22-33-32-21(39-22)29-17-7-13-35(15-17)20-2-1-10-28-31-20/h1-6,10,17-18H,7-9,11-15H2,(H,29,32)(H,30,33,36)/t17-/m1/s1
InChIKeyZYGJDPXCDHDJGP-QGZVFWFLSA-N
XLogP4.13
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide
CID 177337533
N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 177337442
N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 177337298
N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 146606324
N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide
CID 177337383
2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337672
3-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
CID 177337335
3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid
CID 177337300
(2R)-2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 129188069
2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
CID 177337378
(2S)-2-(4-fluorophenyl)-3-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
CID 163204261
2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337619

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate (CID 177337459) is [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate is O=C(Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)OC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is ZYGJDPXCDHDJGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27F3N8O3S/c25-24(26,27)38-19-5-3-16(4-6-19)14-34-11-8-18(9-12-34)37-23(36)30-22-33-32-21(39-22)29-17-7-13-35(15-17)20-2-1-10-28-31-20/h1-6,10,17-18H,7-9,11-15H2,(H,29,32)(H,30,33,36)/t17-/m1/s1.
What are the key properties of [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate?
[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 564.59 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl] N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 177337459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).