5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole

C14H15N5OS2 — CID 146272259

IUPAC5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole
SMILESCSO[C@H]1CCN(c2ccc(-c3nc4cn[nH]c4s3)cn2)C1
InChIInChI=1S/C14H15N5OS2/c1-21-20-10-4-5-19(8-10)12-3-2-9(6-15-12)13-17-11-7-16-18-14(11)22-13/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyCSBGMGNVGOITLO-JTQLQIEISA-N
MW333.44 g/mol
LogP2.95
Rot. Bonds4

About 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole

5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole (PubChem CID 146272259) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole.

Molecular Properties

Compound Name5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole
PubChem CID146272259
Molecular FormulaC14H15N5OS2
Molecular Weight333.44 g/mol
Exact Mass333.07
IUPAC Name5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole
SMILESCSO[C@H]1CCN(c2ccc(-c3nc4cn[nH]c4s3)cn2)C1
InChIInChI=1S/C14H15N5OS2/c1-21-20-10-4-5-19(8-10)12-3-2-9(6-15-12)13-17-11-7-16-18-14(11)22-13/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyCSBGMGNVGOITLO-JTQLQIEISA-N
XLogP2.95
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole?
The IUPAC name of 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole (CID 146272259) is 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole.
What is the SMILES notation for 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole?
The canonical SMILES for 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole is CSO[C@H]1CCN(c2ccc(-c3nc4cn[nH]c4s3)cn2)C1.
What is the InChIKey of 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole?
The InChIKey is CSBGMGNVGOITLO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-21-20-10-4-5-19(8-10)12-3-2-9(6-15-12)13-17-11-7-16-18-14(11)22-13/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole?
5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole has a molecular weight of 333.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3S)-3-methylsulfanyloxypyrrolidin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,5-d][1,3]thiazole is sourced from PubChem (CID 146272259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).