(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine

C13H17N3O2S — CID 164633540

IUPAC(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine
SMILESO=S1(=O)CCC[C@H](NCc2cnn3ccccc23)C1
InChIInChI=1S/C13H17N3O2S/c17-19(18)7-3-4-12(10-19)14-8-11-9-15-16-6-2-1-5-13(11)16/h1-2,5-6,9,12,14H,3-4,7-8,10H2/t12-/m0/s1
InChIKeyNNPWLLZLGSZXMX-LBPRGKRZSA-N
MW279.36 g/mol
LogP1.00
Rot. Bonds3

About (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine

(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine (PubChem CID 164633540) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine
PubChem CID164633540
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine
SMILESO=S1(=O)CCC[C@H](NCc2cnn3ccccc23)C1
InChIInChI=1S/C13H17N3O2S/c17-19(18)7-3-4-12(10-19)14-8-11-9-15-16-6-2-1-5-13(11)16/h1-2,5-6,9,12,14H,3-4,7-8,10H2/t12-/m0/s1
InChIKeyNNPWLLZLGSZXMX-LBPRGKRZSA-N
XLogP1.00
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63315178
4-propyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)cyclohexan-1-amine
CID 63315088
N-[(3R)-1,1-dioxothian-3-yl]-5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylthiophene-2-carboxamide
CID 70916909
2-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)cyclopropan-1-amine
CID 63315311
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide
CID 125158016
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324
1,1-dioxo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]thian-3-amine
CID 64772175
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 64799368
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 79578518
1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine
CID 66416465

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine?
The IUPAC name of (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine (CID 164633540) is (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine.
What is the SMILES notation for (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine?
The canonical SMILES for (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine is O=S1(=O)CCC[C@H](NCc2cnn3ccccc23)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine?
The InChIKey is NNPWLLZLGSZXMX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-19(18)7-3-4-12(10-19)14-8-11-9-15-16-6-2-1-5-13(11)16/h1-2,5-6,9,12,14H,3-4,7-8,10H2/t12-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine?
(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine has a molecular weight of 279.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine is sourced from PubChem (CID 164633540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).