N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C31H36N6O3S — CID 163629042

IUPACN-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC#CC3CC[C@H](C(=O)N(C)C)C/C3=C\NC(=O)C3=NC4CCN(C)CC4S3)ncc2c1
InChIInChI=1S/C31H36N6O3S/c1-19-5-6-21-15-26(33-16-23(21)13-19)28(38)32-11-9-20-7-8-22(31(40)36(2)3)14-24(20)17-34-29(39)30-35-25-10-12-37(4)18-27(25)41-30/h5-6,13,15-17,20,22,25,27H,7-8,10,12,14,18H2,1-4H3,(H,32,38)(H,34,39)/b24-17+/t20?,22-,25?,27?/m0/s1
InChIKeyHUMPKYCFRYPNQR-PQHMRLDQSA-N
MW572.74 g/mol
LogP2.96
Rot. Bonds4

About N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 163629042) has the molecular formula C31H36N6O3S and a molecular weight of 572.74 g/mol. Its IUPAC name is N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID163629042
Molecular FormulaC31H36N6O3S
Molecular Weight572.74 g/mol
Exact Mass572.26
IUPAC NameN-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC#CC3CC[C@H](C(=O)N(C)C)C/C3=C\NC(=O)C3=NC4CCN(C)CC4S3)ncc2c1
InChIInChI=1S/C31H36N6O3S/c1-19-5-6-21-15-26(33-16-23(21)13-19)28(38)32-11-9-20-7-8-22(31(40)36(2)3)14-24(20)17-34-29(39)30-35-25-10-12-37(4)18-27(25)41-30/h5-6,13,15-17,20,22,25,27H,7-8,10,12,14,18H2,1-4H3,(H,32,38)(H,34,39)/b24-17+/t20?,22-,25?,27?/m0/s1
InChIKeyHUMPKYCFRYPNQR-PQHMRLDQSA-N
XLogP2.96
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 163629042) is N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is Cc1ccc2cc(C(=O)NC#CC3CC[C@H](C(=O)N(C)C)C/C3=C\NC(=O)C3=NC4CCN(C)CC4S3)ncc2c1.
What is the InChIKey of N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is HUMPKYCFRYPNQR-PQHMRLDQSA-N. The full InChI is InChI=1S/C31H36N6O3S/c1-19-5-6-21-15-26(33-16-23(21)13-19)28(38)32-11-9-20-7-8-22(31(40)36(2)3)14-24(20)17-34-29(39)30-35-25-10-12-37(4)18-27(25)41-30/h5-6,13,15-17,20,22,25,27H,7-8,10,12,14,18H2,1-4H3,(H,32,38)(H,34,39)/b24-17+/t20?,22-,25?,27?/m0/s1.
What are the key properties of N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 572.74 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(5S)-5-(dimethylcarbamoyl)-2-[2-[(7-methylisoquinoline-3-carbonyl)amino]ethynyl]cyclohexylidene]methyl]-5-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 163629042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).