(3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

C22H26N4O3S — CID 51962353

IUPAC(3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(CCC(=O)N1CCC[C@H](C(=O)Nc2nncs2)C1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H26N4O3S/c27-19(17-8-7-15-4-1-2-5-16(15)12-17)9-10-20(28)26-11-3-6-18(13-26)21(29)24-22-25-23-14-30-22/h7-8,12,14,18H,1-6,9-11,13H2,(H,24,25,29)/t18-/m0/s1
InChIKeyUUNAGGOWCRSRGW-SFHVURJKSA-N
MW426.54 g/mol
LogP3.26
Rot. Bonds6

About (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

(3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (PubChem CID 51962353) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
PubChem CID51962353
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(CCC(=O)N1CCC[C@H](C(=O)Nc2nncs2)C1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H26N4O3S/c27-19(17-8-7-15-4-1-2-5-16(15)12-17)9-10-20(28)26-11-3-6-18(13-26)21(29)24-22-25-23-14-30-22/h7-8,12,14,18H,1-6,9-11,13H2,(H,24,25,29)/t18-/m0/s1
InChIKeyUUNAGGOWCRSRGW-SFHVURJKSA-N
XLogP3.26
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119493437
(3R)-1-(4-fluorobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 29370440
1-[4-(hydroxymethyl)azepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 129009097
1-[2-(2-fluorophenyl)acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 47050306
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 31612331
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8588484
methyl 3-(1,3,4-thiadiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 60556816
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 38391869
1-[3-(1-phenylpyrazol-4-yl)propanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 47049899
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982
(3R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 98723373
1-N-(oxolan-2-ylmethyl)-3-N-(1,3,4-thiadiazol-2-yl)piperidine-1,3-dicarboxamide
CID 56807058

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide (CID 51962353) is (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is O=C(CCC(=O)N1CCC[C@H](C(=O)Nc2nncs2)C1)c1ccc2c(c1)CCCC2.
What is the InChIKey of (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is UUNAGGOWCRSRGW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3S/c27-19(17-8-7-15-4-1-2-5-16(15)12-17)9-10-20(28)26-11-3-6-18(13-26)21(29)24-22-25-23-14-30-22/h7-8,12,14,18H,1-6,9-11,13H2,(H,24,25,29)/t18-/m0/s1.
What are the key properties of (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide?
(3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 51962353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).