N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide

C18H25N3O2S — CID 166411092

IUPACN-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C18H25N3O2S/c1-3-17(22)21-10-8-13(9-11-21)18(23)20(2)12-16-19-14-6-4-5-7-15(14)24-16/h3,13H,1,4-12H2,2H3
InChIKeyVOQOZTYEOSENKW-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.40
Rot. Bonds4

About N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide

N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 166411092) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
PubChem CID166411092
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C18H25N3O2S/c1-3-17(22)21-10-8-13(9-11-21)18(23)20(2)12-16-19-14-6-4-5-7-15(14)24-16/h3,13H,1,4-12H2,2H3
InChIKeyVOQOZTYEOSENKW-UHFFFAOYSA-N
XLogP2.40
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 138810149
N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405409
N-methyl-N-(naphthalen-2-ylmethyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 154832559
(4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide
CID 125176118
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
CID 96524277
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 119884783
3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982769
1-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884799
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 71981090
(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 96787601
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 122144804

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide (CID 166411092) is N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)N(C)Cc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is VOQOZTYEOSENKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-17(22)21-10-8-13(9-11-21)18(23)20(2)12-16-19-14-6-4-5-7-15(14)24-16/h3,13H,1,4-12H2,2H3.
What are the key properties of N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide?
N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 166411092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).