1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

C18H23FN4OS — CID 71069182

IUPAC1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CC[C@@H](CNc3nncs3)[C@@H](F)C2)cc1
InChIInChI=1S/C18H23FN4OS/c1-13-2-4-14(5-3-13)6-7-17(24)23-9-8-15(16(19)11-23)10-20-18-22-21-12-25-18/h2-5,12,15-16H,6-11H2,1H3,(H,20,22)/t15-,16-/m0/s1
InChIKeySJOTZUKLZPZZLZ-HOTGVXAUSA-N
MW362.47 g/mol
LogP3.08
Rot. Bonds6

About 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 71069182) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID71069182
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CC[C@@H](CNc3nncs3)[C@@H](F)C2)cc1
InChIInChI=1S/C18H23FN4OS/c1-13-2-4-14(5-3-13)6-7-17(24)23-9-8-15(16(19)11-23)10-20-18-22-21-12-25-18/h2-5,12,15-16H,6-11H2,1H3,(H,20,22)/t15-,16-/m0/s1
InChIKeySJOTZUKLZPZZLZ-HOTGVXAUSA-N
XLogP3.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119559786
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 103900134
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
2-methyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]propanamide
CID 110822595
4-methyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]benzamide
CID 108549141
N-(4-methylphenyl)-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3611644
1-[4-(1,3,4-thiadiazol-2-yloxy)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 131702404

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 71069182) is 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CC[C@@H](CNc3nncs3)[C@@H](F)C2)cc1.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is SJOTZUKLZPZZLZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-13-2-4-14(5-3-13)6-7-17(24)23-9-8-15(16(19)11-23)10-20-18-22-21-12-25-18/h2-5,12,15-16H,6-11H2,1H3,(H,20,22)/t15-,16-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 362.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-fluoro-4-[(1,3,4-thiadiazol-2-ylamino)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 71069182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).