N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C23H26ClN5OS — CID 146607734

IUPACN-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(CCCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccnc(Cl)c1
InChIInChI=1S/C23H26ClN5OS/c1-29-15-20-19(22(29)23(30)27-18-12-13-26-21(24)14-18)11-10-17(28-31(20)25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,12-15,17H,5,8-11H2,1H3,(H2,25,28)(H,26,27,30)
InChIKeyUKSBXEBWGOCDGM-UHFFFAOYSA-N
MW456.02 g/mol
LogP4.91
Rot. Bonds6

About N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607734) has the molecular formula C23H26ClN5OS and a molecular weight of 456.02 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID146607734
Molecular FormulaC23H26ClN5OS
Molecular Weight456.02 g/mol
Exact Mass455.15
IUPAC NameN-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILES[H]/N=S1\NC(CCCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccnc(Cl)c1
InChIInChI=1S/C23H26ClN5OS/c1-29-15-20-19(22(29)23(30)27-18-12-13-26-21(24)14-18)11-10-17(28-31(20)25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,12-15,17H,5,8-11H2,1H3,(H2,25,28)(H,26,27,30)
InChIKeyUKSBXEBWGOCDGM-UHFFFAOYSA-N
XLogP4.91
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of 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) is N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]/N=S1\NC(CCCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1ccnc(Cl)c1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is UKSBXEBWGOCDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5OS/c1-29-15-20-19(22(29)23(30)27-18-12-13-26-21(24)14-18)11-10-17(28-31(20)25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,12-15,17H,5,8-11H2,1H3,(H2,25,28)(H,26,27,30).
What are the key properties of N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?
N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 456.02 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-1-imino-7-methyl-3-(3-phenylpropyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).