N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C27H32F2N4OS — CID 146607844

IUPACN-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCC/N=S1\NC(C(C)CCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C27H32F2N4OS/c1-4-30-35-25-17-33(3)26(27(34)31-20-12-14-22(28)23(29)16-20)21(25)13-15-24(32-35)18(2)10-11-19-8-6-5-7-9-19/h5-9,12,14,16-18,24H,4,10-11,13,15H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyHYWLFDJYQPKRIG-UHFFFAOYSA-N
MW498.64 g/mol
LogP5.82
Rot. Bonds7

About N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607844) has the molecular formula C27H32F2N4OS and a molecular weight of 498.64 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607844
Molecular FormulaC27H32F2N4OS
Molecular Weight498.64 g/mol
Exact Mass498.23
IUPAC NameN-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCC/N=S1\NC(C(C)CCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C27H32F2N4OS/c1-4-30-35-25-17-33(3)26(27(34)31-20-12-14-22(28)23(29)16-20)21(25)13-15-24(32-35)18(2)10-11-19-8-6-5-7-9-19/h5-9,12,14,16-18,24H,4,10-11,13,15H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyHYWLFDJYQPKRIG-UHFFFAOYSA-N
XLogP5.82
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607748
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
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
(3R)-N-(3,4-difluorophenyl)-3-[(2S)-4-(4-fluorophenyl)butan-2-yl]-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607521
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
(3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607832
(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607607
(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
(3R)-3-benzyl-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471305
(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
(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
1-imino-3-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426172

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607844) is N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is CC/N=S1\NC(C(C)CCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is HYWLFDJYQPKRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4OS/c1-4-30-35-25-17-33(3)26(27(34)31-20-12-14-22(28)23(29)16-20)21(25)13-15-24(32-35)18(2)10-11-19-8-6-5-7-9-19/h5-9,12,14,16-18,24H,4,10-11,13,15H2,1-3H3,(H,30,32)(H,31,34).
What are the key properties of N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 498.64 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).