N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide

C21H24N4O4S — CID 166820119

IUPACN-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCS(=O)(=O)CC2)c(-n2ccc(C3CC3)n2)c1)C1CC1
InChIInChI=1S/C21H24N4O4S/c26-20(15-3-4-15)22-16-5-6-17(21(27)24-9-11-30(28,29)12-10-24)19(13-16)25-8-7-18(23-25)14-1-2-14/h5-8,13-15H,1-4,9-12H2,(H,22,26)
InChIKeyYWWPFWFWMHHYQC-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.97
Rot. Bonds5

About N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide

N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide (PubChem CID 166820119) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide
PubChem CID166820119
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCS(=O)(=O)CC2)c(-n2ccc(C3CC3)n2)c1)C1CC1
InChIInChI=1S/C21H24N4O4S/c26-20(15-3-4-15)22-16-5-6-17(21(27)24-9-11-30(28,29)12-10-24)19(13-16)25-8-7-18(23-25)14-1-2-14/h5-8,13-15H,1-4,9-12H2,(H,22,26)
InChIKeyYWWPFWFWMHHYQC-UHFFFAOYSA-N
XLogP1.97
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
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-(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
N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036100
N-(3-imidazol-1-ylphenyl)cyclopropanecarboxamide
CID 47215374
N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036237
N-[3-(6-azaspiro[3.4]octan-6-yl)-4-(1,1-dioxo-1,4-thiazine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 175890889
1-(cyclopropanecarbonyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)piperidine-4-carboxamide
CID 47059867
N-[3-(cyclopentanecarbonylamino)-4-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 74242754
N-[4-(7-azaspiro[3.5]nonane-7-carbonyl)-3-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]cyclopropanecarboxamide
CID 157036371
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide (CID 166820119) is N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(C(=O)N2CCS(=O)(=O)CC2)c(-n2ccc(C3CC3)n2)c1)C1CC1.
What is the InChIKey of N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide?
The InChIKey is YWWPFWFWMHHYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c26-20(15-3-4-15)22-16-5-6-17(21(27)24-9-11-30(28,29)12-10-24)19(13-16)25-8-7-18(23-25)14-1-2-14/h5-8,13-15H,1-4,9-12H2,(H,22,26).
What are the key properties of N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide?
N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide has a molecular weight of 428.51 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyclopropylpyrazol-1-yl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 166820119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).