N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide

C22H25N3O4S — CID 175890889

IUPACN-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2C=CS(=O)(=O)C=C2)c(N2CCC3(CCC3)C2)c1)C1CC1
InChIInChI=1S/C22H25N3O4S/c26-20(16-2-3-16)23-17-4-5-18(21(27)24-10-12-30(28,29)13-11-24)19(14-17)25-9-8-22(15-25)6-1-7-22/h4-5,10-14,16H,1-3,6-9,15H2,(H,23,26)
InChIKeyWEPLOSNZOZURAS-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.23
Rot. Bonds4

About N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide

N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide (PubChem CID 175890889) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide
PubChem CID175890889
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2C=CS(=O)(=O)C=C2)c(N2CCC3(CCC3)C2)c1)C1CC1
InChIInChI=1S/C22H25N3O4S/c26-20(16-2-3-16)23-17-4-5-18(21(27)24-10-12-30(28,29)13-11-24)19(14-17)25-9-8-22(15-25)6-1-7-22/h4-5,10-14,16H,1-3,6-9,15H2,(H,23,26)
InChIKeyWEPLOSNZOZURAS-UHFFFAOYSA-N
XLogP3.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(7-azaspiro[3.5]nonane-7-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide
CID 157036371
N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen
CID 157036321
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
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
N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036127
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
N-[4-[2-(4-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526089
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160110
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide (CID 175890889) is N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(C(=O)N2C=CS(=O)(=O)C=C2)c(N2CCC3(CCC3)C2)c1)C1CC1.
What is the InChIKey of N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide?
The InChIKey is WEPLOSNZOZURAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-20(16-2-3-16)23-17-4-5-18(21(27)24-10-12-30(28,29)13-11-24)19(14-17)25-9-8-22(15-25)6-1-7-22/h4-5,10-14,16H,1-3,6-9,15H2,(H,23,26).
What are the key properties of N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide?
N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 175890889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).