(3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol

C17H22ClN5O2S — CID 171661468

IUPAC(3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1cc(-c2nc(C3CCCNC3)ns2)c(Cl)cn1
InChIInChI=1S/C17H22ClN5O2S/c18-12-8-20-15(21-13-3-5-25-9-14(13)24)6-11(12)17-22-16(23-26-17)10-2-1-4-19-7-10/h6,8,10,13-14,19,24H,1-5,7,9H2,(H,20,21)/t10?,13-,14-/m1/s1
InChIKeyCJKJOAOSKZIPFX-WDEVSDKISA-N
MW395.92 g/mol
LogP2.28
Rot. Bonds4

About (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol

(3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol (PubChem CID 171661468) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol
PubChem CID171661468
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name(3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol
SMILESO[C@@H]1COCC[C@H]1Nc1cc(-c2nc(C3CCCNC3)ns2)c(Cl)cn1
InChIInChI=1S/C17H22ClN5O2S/c18-12-8-20-15(21-13-3-5-25-9-14(13)24)6-11(12)17-22-16(23-26-17)10-2-1-4-19-7-10/h6,8,10,13-14,19,24H,1-5,7,9H2,(H,20,21)/t10?,13-,14-/m1/s1
InChIKeyCJKJOAOSKZIPFX-WDEVSDKISA-N
XLogP2.28
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol (CID 171661468) is (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol is O[C@@H]1COCC[C@H]1Nc1cc(-c2nc(C3CCCNC3)ns2)c(Cl)cn1.
What is the InChIKey of (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol?
The InChIKey is CJKJOAOSKZIPFX-WDEVSDKISA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c18-12-8-20-15(21-13-3-5-25-9-14(13)24)6-11(12)17-22-16(23-26-17)10-2-1-4-19-7-10/h6,8,10,13-14,19,24H,1-5,7,9H2,(H,20,21)/t10?,13-,14-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol?
(3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol has a molecular weight of 395.92 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol is sourced from PubChem (CID 171661468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).