1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide

C23H31N5O3S — CID 135520610

IUPAC1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)C2CCCN(C(=S)NNC3CC4C=CC3C4)CC2)c1O
InChIInChI=1S/C23H31N5O3S/c1-31-20-6-2-4-18(21(20)29)14-24-26-22(30)16-5-3-10-28(11-9-16)23(32)27-25-19-13-15-7-8-17(19)12-15/h2,4,6-8,14-17,19,25,29H,3,5,9-13H2,1H3,(H,26,30)(H,27,32)/b24-14+
InChIKeyKMHGIAGHSMGURL-ZVHZXABRSA-N
MW457.60 g/mol
LogP2.30
Rot. Bonds6

About 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide

1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide (PubChem CID 135520610) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide.

Molecular Properties

Compound Name1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
PubChem CID135520610
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)C2CCCN(C(=S)NNC3CC4C=CC3C4)CC2)c1O
InChIInChI=1S/C23H31N5O3S/c1-31-20-6-2-4-18(21(20)29)14-24-26-22(30)16-5-3-10-28(11-9-16)23(32)27-25-19-13-15-7-8-17(19)12-15/h2,4,6-8,14-17,19,25,29H,3,5,9-13H2,1H3,(H,26,30)(H,27,32)/b24-14+
InChIKeyKMHGIAGHSMGURL-ZVHZXABRSA-N
XLogP2.30
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-[[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]amino]carbamothioyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
CID 136728364
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 923591
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 135532188
1-(2-chlorobenzoyl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 137022805
N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
CID 137120138
2-(azepan-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxoacetamide
CID 136764626
N-[(Z)-(2-methoxyphenyl)methylideneamino]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 126013213
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 135603106
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 6907928
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]-N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]piperidine-4-carboxamide
CID 99936924
N-[(2,3-dihydroxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 2693831
1-(3,4-dimethoxybenzoyl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126012354

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide?
The IUPAC name of 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide (CID 135520610) is 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide.
What is the SMILES notation for 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide?
The canonical SMILES for 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide is COc1cccc(/C=N/NC(=O)C2CCCN(C(=S)NNC3CC4C=CC3C4)CC2)c1O.
What is the InChIKey of 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide?
The InChIKey is KMHGIAGHSMGURL-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-31-20-6-2-4-18(21(20)29)14-24-26-22(30)16-5-3-10-28(11-9-16)23(32)27-25-19-13-15-7-8-17(19)12-15/h2,4,6-8,14-17,19,25,29H,3,5,9-13H2,1H3,(H,26,30)(H,27,32)/b24-14+.
What are the key properties of 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide?
1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide is sourced from PubChem (CID 135520610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).