2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide

C17H21N3O2S — CID 91659534

IUPAC2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cccc(-n3cccc3)c2)CCS1=O
InChIInChI=1S/C17H21N3O2S/c1-17(2)13-20(10-11-23(17)22)16(21)18-14-6-5-7-15(12-14)19-8-3-4-9-19/h3-9,12H,10-11,13H2,1-2H3,(H,18,21)
InChIKeyXAYFXPLEWRUSQW-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.85
Rot. Bonds2

About 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide

2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide (PubChem CID 91659534) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide
PubChem CID91659534
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cccc(-n3cccc3)c2)CCS1=O
InChIInChI=1S/C17H21N3O2S/c1-17(2)13-20(10-11-23(17)22)16(21)18-14-6-5-7-15(12-14)19-8-3-4-9-19/h3-9,12H,10-11,13H2,1-2H3,(H,18,21)
InChIKeyXAYFXPLEWRUSQW-UHFFFAOYSA-N
XLogP2.85
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-oxo-N-[3-(propan-2-yloxymethyl)phenyl]-1,4-thiazinane-4-carboxamide
CID 71916967
N-(3-pyrrol-1-ylphenyl)azocane-1-carboxamide
CID 56584263
4-(3-methylphenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56505268
4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583638
methyl (3S,4R)-3-methyl-1-[(3-pyrrol-1-ylphenyl)carbamoyl]piperidine-4-carboxylate
CID 100691228
4-(2-phenoxyethyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583904
N-[3-(difluoromethoxy)-2-methylphenyl]-2,2-dimethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 75427281
4-pyrrolidin-1-ylsulfonyl-N-(3-pyrrol-1-ylphenyl)piperidine-1-carboxamide
CID 166180121
(2S)-2-methoxy-N-(3-pyrrol-1-ylphenyl)propanamide
CID 95287186
3-oxo-N-(3-pyrrol-1-ylphenyl)butanamide
CID 61248263
4-pyridin-3-ylsulfonyl-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583931
3-hydroxy-3-methyl-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 103727847

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide?
The IUPAC name of 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide (CID 91659534) is 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide is CC1(C)CN(C(=O)Nc2cccc(-n3cccc3)c2)CCS1=O.
What is the InChIKey of 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide?
The InChIKey is XAYFXPLEWRUSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-17(2)13-20(10-11-23(17)22)16(21)18-14-6-5-7-15(12-14)19-8-3-4-9-19/h3-9,12H,10-11,13H2,1-2H3,(H,18,21).
What are the key properties of 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide?
2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-oxo-N-(3-pyrrol-1-ylphenyl)-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 91659534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).