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

C25H32N6OS — CID 99936924

IUPAC1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]-N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]piperidine-4-carboxamide
SMILESCN(CCC#N)c1ccc(/C=N\NC(=O)C2CCN(C(=S)N[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)cc1
InChIInChI=1S/C25H32N6OS/c1-30(12-2-11-26)22-7-4-18(5-8-22)17-27-29-24(32)20-9-13-31(14-10-20)25(33)28-23-16-19-3-6-21(23)15-19/h3-8,17,19-21,23H,2,9-10,12-16H2,1H3,(H,28,33)(H,29,32)/b27-17-/t19-,21-,23-/m1/s1
InChIKeySGAKTRASLUKNIG-MNGSNFCBSA-N
MW464.64 g/mol
LogP3.04
Rot. Bonds7

About 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

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 (PubChem CID 99936924) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]-N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]piperidine-4-carboxamide
PubChem CID99936924
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]-N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]piperidine-4-carboxamide
SMILESCN(CCC#N)c1ccc(/C=N\NC(=O)C2CCN(C(=S)N[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)cc1
InChIInChI=1S/C25H32N6OS/c1-30(12-2-11-26)22-7-4-18(5-8-22)17-27-29-24(32)20-9-13-31(14-10-20)25(33)28-23-16-19-3-6-21(23)15-19/h3-8,17,19-21,23H,2,9-10,12-16H2,1H3,(H,28,33)(H,29,32)/b27-17-/t19-,21-,23-/m1/s1
InChIKeySGAKTRASLUKNIG-MNGSNFCBSA-N
XLogP3.04
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 9043309
N-(2-bicyclo[2.2.1]hept-5-enyl)-4-(hydrazinecarbonyl)piperidine-1-carbothioamide
CID 3554078
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026537
(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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]piperidine-4-carboxamide
CID 171984113
N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
CID 4233369
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
CID 11859543
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233779
1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
CID 99935832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCC#N)c1ccc(/C=N\NC(=O)C2CCN(C(=S)N[C@@H]3C[C@@H]4C=C[C@@H]3C4)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is SGAKTRASLUKNIG-MNGSNFCBSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-30(12-2-11-26)22-7-4-18(5-8-22)17-27-29-24(32)20-9-13-31(14-10-20)25(33)28-23-16-19-3-6-21(23)15-19/h3-8,17,19-21,23H,2,9-10,12-16H2,1H3,(H,28,33)(H,29,32)/b27-17-/t19-,21-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.64 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99936924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).