N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide

C17H17F2N7OS — CID 30748614

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1SC(F)F)C1CCN(c2ccc3nnnn3n2)CC1
InChIInChI=1S/C17H17F2N7OS/c18-17(19)28-13-4-2-1-3-12(13)20-16(27)11-7-9-25(10-8-11)15-6-5-14-21-23-24-26(14)22-15/h1-6,11,17H,7-10H2,(H,20,27)
InChIKeyFBTMDQXKBCVLQN-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.69
Rot. Bonds5

About N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 30748614) has the molecular formula C17H17F2N7OS and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID30748614
Molecular FormulaC17H17F2N7OS
Molecular Weight405.43 g/mol
Exact Mass405.12
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1SC(F)F)C1CCN(c2ccc3nnnn3n2)CC1
InChIInChI=1S/C17H17F2N7OS/c18-17(19)28-13-4-2-1-3-12(13)20-16(27)11-7-9-25(10-8-11)15-6-5-14-21-23-24-26(14)22-15/h1-6,11,17H,7-10H2,(H,20,27)
InChIKeyFBTMDQXKBCVLQN-UHFFFAOYSA-N
XLogP2.69
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 30748249
N-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 167759639
(2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid
CID 119361368
1-(tetrazolo[1,5-b]pyridazin-6-yl)-N-(2-thiophen-2-ylpropan-2-yl)piperidine-4-carboxamide
CID 136526259
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 154837363
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 91641061
1-(tetrazolo[1,5-b]pyridazin-6-yl)-N-[3-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
CID 24666682
4-methyl-2-[[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]methyl]pentanoic acid
CID 119253367
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-(2-methylsulfanylphenyl)piperidine-4-carboxamide
CID 90514318
N-[5-(3-fluorophenoxy)isoquinolin-8-yl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 166189624
N-(1-benzofuran-2-ylmethyl)-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 87001291
N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 166198550

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 30748614) is N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide is O=C(Nc1ccccc1SC(F)F)C1CCN(c2ccc3nnnn3n2)CC1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is FBTMDQXKBCVLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N7OS/c18-17(19)28-13-4-2-1-3-12(13)20-16(27)11-7-9-25(10-8-11)15-6-5-14-21-23-24-26(14)22-15/h1-6,11,17H,7-10H2,(H,20,27).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 30748614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).