N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide

C26H27Cl2N3O4S — CID 138741579

IUPACN-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide
SMILESCCCOc1ccc([C@@H](O)[C@@H](CN2CCC2)NC(=O)C2=NOCc3c2sc2cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C26H27Cl2N3O4S/c1-2-10-34-21-7-4-15(11-19(21)28)24(32)20(13-31-8-3-9-31)29-26(33)23-25-18(14-35-30-23)17-6-5-16(27)12-22(17)36-25/h4-7,11-12,20,24,32H,2-3,8-10,13-14H2,1H3,(H,29,33)/t20-,24-/m1/s1
InChIKeyLLXFIJMNEHOKLF-HYBUGGRVSA-N
MW548.49 g/mol
LogP5.16
Rot. Bonds9

About N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide

N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide (PubChem CID 138741579) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide
PubChem CID138741579
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC NameN-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide
SMILESCCCOc1ccc([C@@H](O)[C@@H](CN2CCC2)NC(=O)C2=NOCc3c2sc2cc(Cl)ccc32)cc1Cl
InChIInChI=1S/C26H27Cl2N3O4S/c1-2-10-34-21-7-4-15(11-19(21)28)24(32)20(13-31-8-3-9-31)29-26(33)23-25-18(14-35-30-23)17-6-5-16(27)12-22(17)36-25/h4-7,11-12,20,24,32H,2-3,8-10,13-14H2,1H3,(H,29,33)/t20-,24-/m1/s1
InChIKeyLLXFIJMNEHOKLF-HYBUGGRVSA-N
XLogP5.16
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 138741885
8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide
CID 134248818
N-[(1R)-3-(azetidin-1-yl)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 138741578
N-[1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-(6-chloronaphthalen-2-yl)-2-oxoacetamide
CID 123378125
N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide
CID 134248874
N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane
CID 157272295
(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-2-(methylamino)-3-pyrrolidin-1-ylpropan-1-ol
CID 122535002
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 118058514
benzyl N-[(1R,2R)-3-(azetidin-1-yl)-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 118058510
7-chloro-4-iodo-1H-[1]benzothiolo[2,3-d]oxazine
CID 138741814
1-(3-chloro-4-propoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 82052906
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-chloroquinolin-2-yl)pyrrolidine-3-carboxamide
CID 118058492

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide?
The IUPAC name of N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide (CID 138741579) is N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide.
What is the SMILES notation for N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide?
The canonical SMILES for N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide is CCCOc1ccc([C@@H](O)[C@@H](CN2CCC2)NC(=O)C2=NOCc3c2sc2cc(Cl)ccc32)cc1Cl.
What is the InChIKey of N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide?
The InChIKey is LLXFIJMNEHOKLF-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-2-10-34-21-7-4-15(11-19(21)28)24(32)20(13-31-8-3-9-31)29-26(33)23-25-18(14-35-30-23)17-6-5-16(27)12-22(17)36-25/h4-7,11-12,20,24,32H,2-3,8-10,13-14H2,1H3,(H,29,33)/t20-,24-/m1/s1.
What are the key properties of N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide?
N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide has a molecular weight of 548.49 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide is sourced from PubChem (CID 138741579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).