[1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite

C19H24F2N4O3S — CID 166925359

IUPAC[1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite
SMILESO=NOC(CNC(=O)C1CCC1)CNc1cc(F)c(N2CC3(CSC3)C2)c(F)c1
InChIInChI=1S/C19H24F2N4O3S/c20-15-4-13(5-16(21)17(15)25-8-19(9-25)10-29-11-19)22-6-14(28-24-27)7-23-18(26)12-2-1-3-12/h4-5,12,14,22H,1-3,6-11H2,(H,23,26)
InChIKeyBVHHYMKTKYNMHD-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.91
Rot. Bonds9

About [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite

[1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite (PubChem CID 166925359) has the molecular formula C19H24F2N4O3S and a molecular weight of 426.49 g/mol. Its IUPAC name is [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite.

Molecular Properties

Compound Name[1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite
PubChem CID166925359
Molecular FormulaC19H24F2N4O3S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name[1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite
SMILESO=NOC(CNC(=O)C1CCC1)CNc1cc(F)c(N2CC3(CSC3)C2)c(F)c1
InChIInChI=1S/C19H24F2N4O3S/c20-15-4-13(5-16(21)17(15)25-8-19(9-25)10-29-11-19)22-6-14(28-24-27)7-23-18(26)12-2-1-3-12/h4-5,12,14,22H,1-3,6-11H2,(H,23,26)
InChIKeyBVHHYMKTKYNMHD-UHFFFAOYSA-N
XLogP2.91
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]-3-(methylamino)propan-2-yl] nitrite
CID 166925866
N-[[(5S)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclobutanecarboxamide
CID 126496070
N-[[3-[3,5-difluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclobutanecarboxamide
CID 135148500
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclobutanecarboxamide
CID 111102858
N-[(2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]cyclobutanecarboxamide
CID 95345765
N-[(3,4-difluorophenyl)methyl]cyclopentanecarboxamide
CID 110781018
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 111451652
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclohexanecarboxamide
CID 111102881
N-[(2R)-3-[4-(5,8-dioxa-10-azadispiro[2.0.44.33]undecan-10-yl)-3,5-difluoroanilino]-2-hydroxypropyl]acetamide
CID 143959911
3-amino-N-[2-(2-fluorophenoxy)butyl]cyclohexane-1-carboxamide;hydrochloride
CID 119813328
N-(3-fluoro-4-hydroxyphenyl)cyclobutanecarboxamide
CID 64781438
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547340

Frequently Asked Questions

What is the IUPAC name of [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite?
The IUPAC name of [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite (CID 166925359) is [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite.
What is the SMILES notation for [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite?
The canonical SMILES for [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite is O=NOC(CNC(=O)C1CCC1)CNc1cc(F)c(N2CC3(CSC3)C2)c(F)c1.
What is the InChIKey of [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite?
The InChIKey is BVHHYMKTKYNMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O3S/c20-15-4-13(5-16(21)17(15)25-8-19(9-25)10-29-11-19)22-6-14(28-24-27)7-23-18(26)12-2-1-3-12/h4-5,12,14,22H,1-3,6-11H2,(H,23,26).
What are the key properties of [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite?
[1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite has a molecular weight of 426.49 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite is sourced from PubChem (CID 166925359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).