3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one

C14H21N3OS — CID 74240901

IUPAC3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CCSCC1
InChIInChI=1S/C14H21N3OS/c18-14(17-7-9-19-10-8-17)6-5-13-11-3-1-2-4-12(11)15-16-13/h1-10H2,(H,15,16)
InChIKeyIUPJIFDQDWGSGC-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.80
Rot. Bonds3

About 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one

3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 74240901) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
PubChem CID74240901
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CCSCC1
InChIInChI=1S/C14H21N3OS/c18-14(17-7-9-19-10-8-17)6-5-13-11-3-1-2-4-12(11)15-16-13/h1-10H2,(H,15,16)
InChIKeyIUPJIFDQDWGSGC-UHFFFAOYSA-N
XLogP1.80
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 74249754
1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 133134108
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoate
CID 7236613
4-ethyl-3-[1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 50950603
9,9-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138806190
1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 166339713
1-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 162638915
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72930013
1-(3-pyridin-2-ylazetidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 56901930
1-[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 56714261
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 50978554
1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 169418889

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one (CID 74240901) is 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one is O=C(CCc1n[nH]c2c1CCCC2)N1CCSCC1.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is IUPJIFDQDWGSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c18-14(17-7-9-19-10-8-17)6-5-13-11-3-1-2-4-12(11)15-16-13/h1-10H2,(H,15,16).
What are the key properties of 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one?
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 279.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 74240901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).