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

C25H24FN5OS — CID 146607622

IUPACN-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(CCCc2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C25H24FN5OS/c1-31-16-23-21(24(31)25(32)29-20-11-13-22(26)18(14-20)15-27)12-10-19(30-33(23)28)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-14,16,19H,5,8-9H2,1H3,(H2,28,30)(H,29,32)
InChIKeyVCTBHNQFRWBXDR-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.95
Rot. Bonds6

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

N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607622) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607622
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC NameN-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(CCCc2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C25H24FN5OS/c1-31-16-23-21(24(31)25(32)29-20-11-13-22(26)18(14-20)15-27)12-10-19(30-33(23)28)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-14,16,19H,5,8-9H2,1H3,(H2,28,30)(H,29,32)
InChIKeyVCTBHNQFRWBXDR-UHFFFAOYSA-N
XLogP4.95
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.95
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-phenyl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607961
N-(3,4-difluorophenyl)-3-(hydroxymethyl)-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607987
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
N-(3-cyano-4-fluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607692
(3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 167550179
N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607734
(3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607549
N-[2-(difluoromethyl)-4-pyridinyl]-1-imino-7-methyl-3-(2-methylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607466
(3S)-3-benzyl-N-(3-cyano-4-fluorophenyl)-3,7-dimethyl-1-oxo-2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471334
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607622) is N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(CCCc2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is VCTBHNQFRWBXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-31-16-23-21(24(31)25(32)29-20-11-13-22(26)18(14-20)15-27)12-10-19(30-33(23)28)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-14,16,19H,5,8-9H2,1H3,(H2,28,30)(H,29,32).
What are the key properties of N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 4.95, 6 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-(3-phenylpropyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).