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

C23H31N5O3S — CID 137120138

IUPACN-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
SMILESCOc1cccc(C=NN(C(=O)C2CCCNCC2)C(=S)NNC2CC3C=CC2C3)c1O
InChIInChI=1S/C23H31N5O3S/c1-31-20-6-2-4-18(21(20)29)14-25-28(22(30)16-5-3-10-24-11-9-16)23(32)27-26-19-13-15-7-8-17(19)12-15/h2,4,6-8,14-17,19,24,26,29H,3,5,9-13H2,1H3,(H,27,32)
InChIKeyKBJKXJOSWIHRBG-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.30
Rot. Bonds6

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

N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide (PubChem CID 137120138) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide.

Molecular Properties

Compound NameN-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
PubChem CID137120138
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC NameN-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
SMILESCOc1cccc(C=NN(C(=O)C2CCCNCC2)C(=S)NNC2CC3C=CC2C3)c1O
InChIInChI=1S/C23H31N5O3S/c1-31-20-6-2-4-18(21(20)29)14-25-28(22(30)16-5-3-10-24-11-9-16)23(32)27-26-19-13-15-7-8-17(19)12-15/h2,4,6-8,14-17,19,24,26,29H,3,5,9-13H2,1H3,(H,27,32)
InChIKeyKBJKXJOSWIHRBG-UHFFFAOYSA-N
XLogP2.30
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors7
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 ≤ 107

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
1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
CID 135520610
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 923591
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 135532188
cis-(3R,4S)-3,4-bis[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclopentane-1-carboxylic acid
CID 136862306
1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135781374
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135748795
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 136766667
2-methoxy-6-(methoxyiminomethyl)phenol
CID 530390
1-cyclohexyl-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135676379
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
2-hydroxy-3-methoxy-N-piperidin-3-ylbenzamide
CID 24708250

Frequently Asked Questions

What is the IUPAC name of N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide?
The IUPAC name of N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide (CID 137120138) is N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide.
What is the SMILES notation for N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide?
The canonical SMILES for N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide is COc1cccc(C=NN(C(=O)C2CCCNCC2)C(=S)NNC2CC3C=CC2C3)c1O.
What is the InChIKey of N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide?
The InChIKey is KBJKXJOSWIHRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-31-20-6-2-4-18(21(20)29)14-25-28(22(30)16-5-3-10-24-11-9-16)23(32)27-26-19-13-15-7-8-17(19)12-15/h2,4,6-8,14-17,19,24,26,29H,3,5,9-13H2,1H3,(H,27,32).
What are the key properties of N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide?
N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(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 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide is sourced from PubChem (CID 137120138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).