3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C21H24F2N4O2S — CID 155426095

IUPAC3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)NC(C2CCCCC2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4O2S/c1-27-12-19-15(20(27)21(28)25-14-7-9-16(22)17(23)11-14)8-10-18(26-30(19,24)29)13-5-3-2-4-6-13/h7-13,18H,2-6H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyYMAMTBRJTWLFKR-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.44
Rot. Bonds3

About 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 155426095) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID155426095
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]N=S1(=O)NC(C2CCCCC2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4O2S/c1-27-12-19-15(20(27)21(28)25-14-7-9-16(22)17(23)11-14)8-10-18(26-30(19,24)29)13-5-3-2-4-6-13/h7-13,18H,2-6H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyYMAMTBRJTWLFKR-UHFFFAOYSA-N
XLogP4.44
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608800
(3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991308
(3S)-N-(3-chloro-4-fluorophenyl)-1-imino-7-methyl-1-oxo-3-propan-2-yl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607583
N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 140762687
(3S)-N-(3,4-difluorophenyl)-1-imino-3,7-dimethyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;methane;sulfane
CID 157465427
(3R)-N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608823
(3R)-N-(3,4-difluorophenyl)-3-ethyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838934
3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426178
(3R)-3-(cyclopropylmethyl)-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991292
(3R)-N-(3-cyano-4-fluorophenyl)-3-(1-hydroxyethenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838946
(3S)-3-benzyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607711
N-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6-diazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336937

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 155426095) is 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)NC(C2CCCCC2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is YMAMTBRJTWLFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c1-27-12-19-15(20(27)21(28)25-14-7-9-16(22)17(23)11-14)8-10-18(26-30(19,24)29)13-5-3-2-4-6-13/h7-13,18H,2-6H2,1H3,(H,25,28)(H2,24,26,29).
What are the key properties of 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 155426095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).