(4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C19H23FN4OS — CID 72894082

IUPAC(4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C19H23FN4OS/c1-2-17-18(26-22-21-17)19(25)24-11-14-5-8-16(24)12-23(10-14)9-13-3-6-15(20)7-4-13/h3-4,6-7,14,16H,2,5,8-12H2,1H3/t14-,16+/m0/s1
InChIKeyZGCXIUAZQPDHQY-GOEBONIOSA-N
MW374.49 g/mol
LogP2.98
Rot. Bonds4

About (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72894082) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72894082
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name(4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C19H23FN4OS/c1-2-17-18(26-22-21-17)19(25)24-11-14-5-8-16(24)12-23(10-14)9-13-3-6-15(20)7-4-13/h3-4,6-7,14,16H,2,5,8-12H2,1H3/t14-,16+/m0/s1
InChIKeyZGCXIUAZQPDHQY-GOEBONIOSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone with MolForge

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Related Compounds

N-benzyl-N-isopropyl-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 2813487
N-(4-fluorobenzyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 7293423
[3-(4-Fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiadiazol-5-yl)methanone
CID 16668638
(4-Ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850
(4-Benzyl-1,4-diazepan-1-yl)-(4-ethylthiadiazol-5-yl)methanone
CID 45800566
[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 46100485
(4-Ethylthiadiazol-5-yl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 51076086
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 92598981
5-[[(1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
CID 155565180
(4-methylthiadiazol-5-yl)-[(3S)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 25380201
N-[2-(2,4-difluorophenyl)-1-[1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide
CID 45223545
3-[2-(3,4-Difluorophenyl)ethyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine
CID 45237366

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72894082) is (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is ZGCXIUAZQPDHQY-GOEBONIOSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-2-17-18(26-22-21-17)19(25)24-11-14-5-8-16(24)12-23(10-14)9-13-3-6-15(20)7-4-13/h3-4,6-7,14,16H,2,5,8-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 374.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72894082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).