1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide

C29H31N5OS — CID 15858796

IUPAC1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide
SMILESO=C(N/N=C/c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C29H31N5OS/c35-28(23-14-9-17-33(20-23)19-21-10-3-1-4-11-21)32-30-18-25-27(22-12-5-2-6-13-22)31-29-34(25)24-15-7-8-16-26(24)36-29/h1-6,10-13,18,23H,7-9,14-17,19-20H2,(H,32,35)/b30-18+
InChIKeyYLBNSPWVKYZEQU-UXHLAJHPSA-N
MW497.67 g/mol
LogP5.30
Rot. Bonds6

About 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide

1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide (PubChem CID 15858796) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide
PubChem CID15858796
Molecular FormulaC29H31N5OS
Molecular Weight497.67 g/mol
Exact Mass497.22
IUPAC Name1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide
SMILESO=C(N/N=C/c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C29H31N5OS/c35-28(23-14-9-17-33(20-23)19-21-10-3-1-4-11-21)32-30-18-25-27(22-12-5-2-6-13-22)31-29-34(25)24-15-7-8-16-26(24)36-29/h1-6,10-13,18,23H,7-9,14-17,19-20H2,(H,32,35)/b30-18+
InChIKeyYLBNSPWVKYZEQU-UXHLAJHPSA-N
XLogP5.30
TPSA62.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide with MolForge

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Related Compounds

1-methyl-N-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carboximidoyl)piperidine-3-carboxamide
CID 173309775
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
1-benzyl-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925060
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101
2-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)acetic acid
CID 93211188
N-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 119916886
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052
(3R)-1-benzyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93490114
1-benzyl-N-[3-(phenylcarbamoylamino)phenyl]piperidine-3-carboxamide
CID 47074842
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
CID 124703905

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide (CID 15858796) is 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide is O=C(N/N=C/c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide?
The InChIKey is YLBNSPWVKYZEQU-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H31N5OS/c35-28(23-14-9-17-33(20-23)19-21-10-3-1-4-11-21)32-30-18-25-27(22-12-5-2-6-13-22)31-29-34(25)24-15-7-8-16-26(24)36-29/h1-6,10-13,18,23H,7-9,14-17,19-20H2,(H,32,35)/b30-18+.
What are the key properties of 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide?
1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-(2-phenyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-1-yl)methylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 15858796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).