(3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol

C20H27N5O2S — CID 171661160

IUPAC(3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol
SMILESCN1CCC(c2nc3c(s2)-c2nc(N[C@@H]4CCOC[C@H]4O)ncc2CC3)CC1
InChIInChI=1S/C20H27N5O2S/c1-25-7-4-12(5-8-25)19-22-15-3-2-13-10-21-20(24-17(13)18(15)28-19)23-14-6-9-27-11-16(14)26/h10,12,14,16,26H,2-9,11H2,1H3,(H,21,23,24)/t14-,16-/m1/s1
InChIKeyJGJYLROBHUWRQO-GDBMZVCRSA-N
MW401.54 g/mol
LogP2.07
Rot. Bonds3

About (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol

(3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol (PubChem CID 171661160) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol
PubChem CID171661160
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name(3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol
SMILESCN1CCC(c2nc3c(s2)-c2nc(N[C@@H]4CCOC[C@H]4O)ncc2CC3)CC1
InChIInChI=1S/C20H27N5O2S/c1-25-7-4-12(5-8-25)19-22-15-3-2-13-10-21-20(24-17(13)18(15)28-19)23-14-6-9-27-11-16(14)26/h10,12,14,16,26H,2-9,11H2,1H3,(H,21,23,24)/t14-,16-/m1/s1
InChIKeyJGJYLROBHUWRQO-GDBMZVCRSA-N
XLogP2.07
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol (CID 171661160) is (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol is CN1CCC(c2nc3c(s2)-c2nc(N[C@@H]4CCOC[C@H]4O)ncc2CC3)CC1.
What is the InChIKey of (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol?
The InChIKey is JGJYLROBHUWRQO-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-25-7-4-12(5-8-25)19-22-15-3-2-13-10-21-20(24-17(13)18(15)28-19)23-14-6-9-27-11-16(14)26/h10,12,14,16,26H,2-9,11H2,1H3,(H,21,23,24)/t14-,16-/m1/s1.
What are the key properties of (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol?
(3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol has a molecular weight of 401.54 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[2-(1-methylpiperidin-4-yl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]oxan-3-ol is sourced from PubChem (CID 171661160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).