N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C22H20FN5OS — CID 146607961

IUPACN-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(c2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C22H20FN5OS/c1-28-13-20-17(8-10-19(27-30(20)25)14-5-3-2-4-6-14)21(28)22(29)26-16-7-9-18(23)15(11-16)12-24/h2-7,9,11,13,19H,8,10H2,1H3,(H2,25,27)(H,26,29)
InChIKeyAOAFDIGVTLMSKD-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.22
Rot. Bonds3

About N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607961) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607961
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC NameN-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(c2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C22H20FN5OS/c1-28-13-20-17(8-10-19(27-30(20)25)14-5-3-2-4-6-14)21(28)22(29)26-16-7-9-18(23)15(11-16)12-24/h2-7,9,11,13,19H,8,10H2,1H3,(H2,25,27)(H,26,29)
InChIKeyAOAFDIGVTLMSKD-UHFFFAOYSA-N
XLogP4.22
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607624
N-(3-cyano-4-fluorophenyl)-3-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991285
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607622
N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607835
N-(3-cyano-4-fluorophenyl)-7-methyl-1-oxo-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139471292
N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane
CID 154682126
N-(3-cyano-4-fluorophenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838922
(3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154682227
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607629
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607794
1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607757
N-(3,4-difluorophenyl)-3-(hydroxymethyl)-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607987

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607961) is N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(c2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is AOAFDIGVTLMSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-28-13-20-17(8-10-19(27-30(20)25)14-5-3-2-4-6-14)21(28)22(29)26-16-7-9-18(23)15(11-16)12-24/h2-7,9,11,13,19H,8,10H2,1H3,(H2,25,27)(H,26,29).
What are the key properties of N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).