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

C20H24ClN3O4S — CID 171660780

IUPAC(3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol
SMILESO=S1(=O)CCC(c2cc(-c3cc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccn2)CC1
InChIInChI=1S/C20H24ClN3O4S/c21-16-11-23-20(24-17-2-6-28-12-19(17)25)10-15(16)14-1-5-22-18(9-14)13-3-7-29(26,27)8-4-13/h1,5,9-11,13,17,19,25H,2-4,6-8,12H2,(H,23,24)/t17-,19-/m1/s1
InChIKeyAGTCJQSMMROKCL-IEBWSBKVSA-N
MW437.95 g/mol
LogP2.65
Rot. Bonds4

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

(3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol (PubChem CID 171660780) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol
PubChem CID171660780
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name(3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol
SMILESO=S1(=O)CCC(c2cc(-c3cc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccn2)CC1
InChIInChI=1S/C20H24ClN3O4S/c21-16-11-23-20(24-17-2-6-28-12-19(17)25)10-15(16)14-1-5-22-18(9-14)13-3-7-29(26,27)8-4-13/h1,5,9-11,13,17,19,25H,2-4,6-8,12H2,(H,23,24)/t17-,19-/m1/s1
InChIKeyAGTCJQSMMROKCL-IEBWSBKVSA-N
XLogP2.65
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol with MolForge

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Related Compounds

2-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-4-pyridinyl]-7-cyclopropyl-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 171660863
(3S,4R)-4-[[5-chloro-4-(3-piperidin-3-yl-1,2,4-thiadiazol-5-yl)-2-pyridinyl]amino]oxan-3-ol
CID 171661468
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol
CID 175991384
(3S,4R)-4-[[5-chloro-4-[3-[(3R)-1,3-dimethylpiperidin-3-yl]-1,2,4-thiadiazol-5-yl]-2-pyridinyl]amino]oxan-3-ol
CID 171661372
4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol
CID 67694551
(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175991294
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-(2-methylsulfonylethyl)pyridin-2-one
CID 171660278
5-chloro-N-cyclohexyl-4-[6-(oxan-4-ylamino)-2-pyridinyl]pyridin-2-amine
CID 70795336
[4-[[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methanol
CID 67691867
3-acetyl-1-cyclopentyl-7-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-4-methyl-1,6-naphthyridin-2-one
CID 155210486
(3S,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 168948300
(3S,4S)-4-[[5-chloro-4-[6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171659620

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol (CID 171660780) is (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol is O=S1(=O)CCC(c2cc(-c3cc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)ccn2)CC1.
What is the InChIKey of (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol?
The InChIKey is AGTCJQSMMROKCL-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c21-16-11-23-20(24-17-2-6-28-12-19(17)25)10-15(16)14-1-5-22-18(9-14)13-3-7-29(26,27)8-4-13/h1,5,9-11,13,17,19,25H,2-4,6-8,12H2,(H,23,24)/t17-,19-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol?
(3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol has a molecular weight of 437.95 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-4-[2-(1,1-dioxothian-4-yl)-4-pyridinyl]-2-pyridinyl]amino]oxan-3-ol is sourced from PubChem (CID 171660780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).