4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile

C17H21ClN4O2S — CID 169061211

IUPAC4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile
SMILESC[C@@H]1COCCN1c1cc(C2(C#N)CCOCC2)c2c(n1)N(Cl)CS2
InChIInChI=1S/C17H21ClN4O2S/c1-12-9-24-7-4-21(12)14-8-13(15-16(20-14)22(18)11-25-15)17(10-19)2-5-23-6-3-17/h8,12H,2-7,9,11H2,1H3/t12-/m1/s1
InChIKeyHUZXFLDQLCYQOJ-GFCCVEGCSA-N
MW380.90 g/mol
LogP2.90
Rot. Bonds2

About 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile

4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile (PubChem CID 169061211) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile
PubChem CID169061211
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile
SMILESC[C@@H]1COCCN1c1cc(C2(C#N)CCOCC2)c2c(n1)N(Cl)CS2
InChIInChI=1S/C17H21ClN4O2S/c1-12-9-24-7-4-21(12)14-8-13(15-16(20-14)22(18)11-25-15)17(10-19)2-5-23-6-3-17/h8,12H,2-7,9,11H2,1H3/t12-/m1/s1
InChIKeyHUZXFLDQLCYQOJ-GFCCVEGCSA-N
XLogP2.90
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxane-4-carbonitrile
CID 167020344
3-[6-[(3R)-3-methylmorpholin-4-yl]-1H-pyrazolo[5,4-b]pyridin-4-yl]pyrrolidine-3-carbonitrile
CID 167213113
4-[2-[[(1E,3E)-1-amino-4-methylhexa-1,3-dienyl]amino]-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]oxane-4-carbonitrile
CID 166928421
N-[1-[2-chloro-3-methyl-6-(3-methylmorpholin-4-yl)-4-pyridinyl]cyclopropyl]oxymethanamine
CID 166928271
(3R)-4-[6-chloro-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 166927953
1-[2-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclopentane-1-carbonitrile
CID 166927935
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
(Z)-3-amino-N'-[4-(3-cyanopyrrolidin-3-yl)-3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]prop-2-enimidamide
CID 166527558
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502
4-(6-chloropyrazin-2-yl)-3-methylmorpholine
CID 61360365
1-[2-[(3R)-3-methylmorpholin-4-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]cyclohexane-1-carbonitrile
CID 169304962

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile (CID 169061211) is 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile is C[C@@H]1COCCN1c1cc(C2(C#N)CCOCC2)c2c(n1)N(Cl)CS2.
What is the InChIKey of 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile?
The InChIKey is HUZXFLDQLCYQOJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-12-9-24-7-4-21(12)14-8-13(15-16(20-14)22(18)11-25-15)17(10-19)2-5-23-6-3-17/h8,12H,2-7,9,11H2,1H3/t12-/m1/s1.
What are the key properties of 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile?
4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile has a molecular weight of 380.90 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[(3R)-3-methylmorpholin-4-yl]-2H-[1,3]thiazolo[4,5-b]pyridin-7-yl]oxane-4-carbonitrile is sourced from PubChem (CID 169061211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).