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

C24H29N5OS — CID 146607757

IUPAC1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C(C)CCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccncc1
InChIInChI=1S/C24H29N5OS/c1-17(8-9-18-6-4-3-5-7-18)21-11-10-20-22(31(25)28-21)16-29(2)23(20)24(30)27-19-12-14-26-15-13-19/h3-7,12-17,21H,8-11H2,1-2H3,(H2,25,28)(H,26,27,30)
InChIKeyMETNVGMJBFGKLR-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.50
Rot. Bonds6

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

1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607757) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607757
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(C(C)CCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccncc1
InChIInChI=1S/C24H29N5OS/c1-17(8-9-18-6-4-3-5-7-18)21-11-10-20-22(31(25)28-21)16-29(2)23(20)24(30)27-19-12-14-26-15-13-19/h3-7,12-17,21H,8-11H2,1-2H3,(H2,25,28)(H,26,27,30)
InChIKeyMETNVGMJBFGKLR-UHFFFAOYSA-N
XLogP4.50
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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-(3,4-difluorophenyl)-1-ethylimino-7-methyl-3-(4-phenylbutan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607844
(3S)-3-[(2S)-butan-2-yl]-1-imino-7-methyl-1-oxo-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607552
(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
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
(3S)-1-imino-7-methyl-1-oxo-3-[(2S)-4-phenylbutan-2-yl]-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607585
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
(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
(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
[3-[(4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamic acid
CID 146309457
(2R)-4-phenyl-2-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 146096385

Frequently Asked Questions

What is the IUPAC name of 1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of 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) is 1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for 1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for 1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(C(C)CCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccncc1.
What is the InChIKey of 1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is METNVGMJBFGKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-17(8-9-18-6-4-3-5-7-18)21-11-10-20-22(31(25)28-21)16-29(2)23(20)24(30)27-19-12-14-26-15-13-19/h3-7,12-17,21H,8-11H2,1-2H3,(H2,25,28)(H,26,27,30).
What are the key properties of 1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 435.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-7-methyl-3-(4-phenylbutan-2-yl)-N-pyridin-4-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).