N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide

C22H29N3O3S — CID 166820149

IUPACN-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide
SMILESC=C(c1ccc(NC(=O)C2CC2)cc1N1CC2CC(C2)C1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H29N3O3S/c1-15(24-6-8-29(27,28)9-7-24)20-5-4-19(23-22(26)18-2-3-18)12-21(20)25-13-16-10-17(11-16)14-25/h4-5,12,16-18H,1-3,6-11,13-14H2,(H,23,26)
InChIKeyITNGCSLQCQBTRI-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.58
Rot. Bonds5

About N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide

N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide (PubChem CID 166820149) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide
PubChem CID166820149
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide
SMILESC=C(c1ccc(NC(=O)C2CC2)cc1N1CC2CC(C2)C1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H29N3O3S/c1-15(24-6-8-29(27,28)9-7-24)20-5-4-19(23-22(26)18-2-3-18)12-21(20)25-13-16-10-17(11-16)14-25/h4-5,12,16-18H,1-3,6-11,13-14H2,(H,23,26)
InChIKeyITNGCSLQCQBTRI-UHFFFAOYSA-N
XLogP2.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 166820119
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CID 53146022
N-[3-(3,5-dimethylpiperidin-1-yl)-4-(hydrazinecarbonyl)phenyl]cyclopropanecarboxamide
CID 167526042
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 175890889
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
3-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]cyclopentane-1-carboxamide
CID 119863659
N-[3-(cyclopentanecarbonylamino)-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 74242754
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
N-(1,3-benzodioxol-5-yl)-1,1-dioxothiane-4-carboxamide
CID 110863226
N-[4-[(1,1-dioxothian-4-yl)amino]phenyl]cyclopropanecarboxamide
CID 43511624

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide (CID 166820149) is N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide is C=C(c1ccc(NC(=O)C2CC2)cc1N1CC2CC(C2)C1)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide?
The InChIKey is ITNGCSLQCQBTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15(24-6-8-29(27,28)9-7-24)20-5-4-19(23-22(26)18-2-3-18)12-21(20)25-13-16-10-17(11-16)14-25/h4-5,12,16-18H,1-3,6-11,13-14H2,(H,23,26).
What are the key properties of N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide?
N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 415.56 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-azabicyclo[3.1.1]heptan-3-yl)-4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 166820149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).