(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H27N3OS — CID 7430422

IUPAC(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(N4CCCCC4)cc3)cc2C1
InChIInChI=1S/C22H27N3OS/c1-16-5-10-20-18(13-16)14-21(27-20)22(26)24-23-15-17-6-8-19(9-7-17)25-11-3-2-4-12-25/h6-9,14-16H,2-5,10-13H2,1H3,(H,24,26)/b23-15-/t16-/m0/s1
InChIKeyXGFBWDGEBWHAEQ-VBHMAFOESA-N
MW381.55 g/mol
LogP4.63
Rot. Bonds4

About (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7430422) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7430422
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(N4CCCCC4)cc3)cc2C1
InChIInChI=1S/C22H27N3OS/c1-16-5-10-20-18(13-16)14-21(27-20)22(26)24-23-15-17-6-8-19(9-7-17)25-11-3-2-4-12-25/h6-9,14-16H,2-5,10-13H2,1H3,(H,24,26)/b23-15-/t16-/m0/s1
InChIKeyXGFBWDGEBWHAEQ-VBHMAFOESA-N
XLogP4.63
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-methyl-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3559976
(5S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430669
(5S)-N-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7431067
(5R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135562573
(5S)-5-methyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8981405
(5S)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135852495
(5R)-5-methyl-N-[(Z)-(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430828
(5S)-5-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430516
(5R)-5-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430487
(5S)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430663
(5R)-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9111477
(5S)-5-methyl-N-(4-morpholin-4-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2526469

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7430422) is (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@H]1CCc2sc(C(=O)N/N=C\c3ccc(N4CCCCC4)cc3)cc2C1.
What is the InChIKey of (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XGFBWDGEBWHAEQ-VBHMAFOESA-N. The full InChI is InChI=1S/C22H27N3OS/c1-16-5-10-20-18(13-16)14-21(27-20)22(26)24-23-15-17-6-8-19(9-7-17)25-11-3-2-4-12-25/h6-9,14-16H,2-5,10-13H2,1H3,(H,24,26)/b23-15-/t16-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 381.55 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7430422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).