(1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

C14H18N2OS — CID 98055848

IUPAC(1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1cccs1
InChIInChI=1S/C14H18N2OS/c1-14-7-3-2-6-11(14)12(14)13(17)16-15-9-10-5-4-8-18-10/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H,16,17)/b15-9-/t11-,12-,14+/m1/s1
InChIKeyVIWXNMVNVMMHTM-SEAWMAFVSA-N
MW262.38 g/mol
LogP3.02
Rot. Bonds3

About (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98055848) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98055848
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name(1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1cccs1
InChIInChI=1S/C14H18N2OS/c1-14-7-3-2-6-11(14)12(14)13(17)16-15-9-10-5-4-8-18-10/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H,16,17)/b15-9-/t11-,12-,14+/m1/s1
InChIKeyVIWXNMVNVMMHTM-SEAWMAFVSA-N
XLogP3.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,6R,7R)-1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 7456517
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1S,6S,7R)-1-methyl-N-[(Z)-1-thiophen-2-ylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 7276310
(1S,6R,7S)-1-methyl-N-[(Z)-1-thiophen-2-ylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98093244
(1S,6S,7R)-1-methyl-N-[(5-methylfuran-2-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124865604
(1S,6R,7S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136856611
(1S,6S,7R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137030314
(1R,6S,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98070074
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135855751
(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 40556162

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (CID 98055848) is (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1cccs1.
What is the InChIKey of (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is VIWXNMVNVMMHTM-SEAWMAFVSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-14-7-3-2-6-11(14)12(14)13(17)16-15-9-10-5-4-8-18-10/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H,16,17)/b15-9-/t11-,12-,14+/m1/s1.
What are the key properties of (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 262.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-1-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98055848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).