[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C17H19F2N3OS — CID 45237366

IUPAC[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H19F2N3OS/c1-11-16(24-21-20-11)17(23)22-8-2-3-13(10-22)5-4-12-6-7-14(18)15(19)9-12/h6-7,9,13H,2-5,8,10H2,1H3
InChIKeyBKEQVBMPPNGHJW-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.61
Rot. Bonds4

About [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 45237366) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID45237366
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC Name[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H19F2N3OS/c1-11-16(24-21-20-11)17(23)22-8-2-3-13(10-22)5-4-12-6-7-14(18)15(19)9-12/h6-7,9,13H,2-5,8,10H2,1H3
InChIKeyBKEQVBMPPNGHJW-UHFFFAOYSA-N
XLogP3.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Benzoylpiperidino)(4-methyl-1,2,3-thiadiazol-5-yl)methanone
CID 2740762
N-benzyl-N-isopropyl-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 2813487
4-methyl-N-(1-phenylethyl)-1,2,3-thiadiazole-5-carboxamide
CID 6916146
N-[(2,6-difluorophenyl)methyl]-4-methylthiadiazole-5-carboxamide
CID 6917368
4-cyclopropyl-N-[(2-fluorophenyl)methyl]thiadiazole-5-carboxamide
CID 25189476
4-cyclopropyl-N-[(2,6-difluorophenyl)methyl]thiadiazole-5-carboxamide
CID 25190406
N-(4-fluorobenzyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 7293423
N-[(2-chloro-6-fluorophenyl)methyl]-N,4-dimethylthiadiazole-5-carboxamide
CID 7576834
4-Methyl-N-[(2-methylphenyl)methyl]-1,2,3-thiadiazole-5-carboxamide
CID 9092937
4-cyclopropyl-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 25189479
[3-(4-Fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiadiazol-5-yl)methanone
CID 16668638
{1-[(4-Methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone
CID 16191680

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 45237366) is [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is BKEQVBMPPNGHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3OS/c1-11-16(24-21-20-11)17(23)22-8-2-3-13(10-22)5-4-12-6-7-14(18)15(19)9-12/h6-7,9,13H,2-5,8,10H2,1H3.
What are the key properties of [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 351.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 45237366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).