1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide

C12H21N5OS — CID 171768744

IUPAC1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide
SMILESCC(C[C@@H]1c2cnnn2CC12CCNCC2)S(N)=O
InChIInChI=1S/C12H21N5OS/c1-9(19(13)18)6-10-11-7-15-16-17(11)8-12(10)2-4-14-5-3-12/h7,9-10,14H,2-6,8,13H2,1H3/t9?,10-,19?/m1/s1
InChIKeyATINJURGEVAQFG-NXKJZGIYSA-N
MW283.40 g/mol
LogP0.15
Rot. Bonds3

About 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide

1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide (PubChem CID 171768744) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide
PubChem CID171768744
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide
SMILESCC(C[C@@H]1c2cnnn2CC12CCNCC2)S(N)=O
InChIInChI=1S/C12H21N5OS/c1-9(19(13)18)6-10-11-7-15-16-17(11)8-12(10)2-4-14-5-3-12/h7,9-10,14H,2-6,8,13H2,1H3/t9?,10-,19?/m1/s1
InChIKeyATINJURGEVAQFG-NXKJZGIYSA-N
XLogP0.15
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-7-azaspiro[3.5]nonan-3-yl]propane-2-sulfinamide
CID 140765886
2-methylpropane;N-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-ylthiohydroxylamine
CID 171489243
(4R)-spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
CID 172548125
1-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide
CID 156624820
4-(4-methyl-1,2,4-triazol-3-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 172909005
1-(6-azaspiro[2.5]octan-2-yl)propan-2-amine
CID 84653194
2-(2-methylpropyl)-6-azaspiro[2.5]octane
CID 115013358
(4-methylpiperidin-4-yl)-(3-propyltriazol-4-yl)methanone
CID 114691980
4-[(5-iodotriazol-1-yl)methyl]piperidin-4-ol
CID 164652263
spiro[4-oxa-7,8-diazatricyclo[6.3.0.02,6]undeca-1,6-diene-10,4'-piperidine]-11-amine
CID 175563889
N,N,4-trimethyl-2-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]pentan-1-amine
CID 114718631
4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide
CID 134442113

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide?
The IUPAC name of 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide (CID 171768744) is 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide.
What is the SMILES notation for 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide?
The canonical SMILES for 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide is CC(C[C@@H]1c2cnnn2CC12CCNCC2)S(N)=O.
What is the InChIKey of 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide?
The InChIKey is ATINJURGEVAQFG-NXKJZGIYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-9(19(13)18)6-10-11-7-15-16-17(11)8-12(10)2-4-14-5-3-12/h7,9-10,14H,2-6,8,13H2,1H3/t9?,10-,19?/m1/s1.
What are the key properties of 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide?
1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide has a molecular weight of 283.40 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,4'-piperidine]-4-yl]propane-2-sulfinamide is sourced from PubChem (CID 171768744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).