N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide

C19H27N3O2S — CID 166405409

IUPACN-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)CC2CCCc3sc(C)nc32)CC1
InChIInChI=1S/C19H27N3O2S/c1-4-17(23)22-10-8-14(9-11-22)19(24)21(3)12-15-6-5-7-16-18(15)20-13(2)25-16/h4,14-15H,1,5-12H2,2-3H3
InChIKeyCLWRAJVOOZYIGA-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.75
Rot. Bonds4

About N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide

N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 166405409) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID166405409
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)N(C)CC2CCCc3sc(C)nc32)CC1
InChIInChI=1S/C19H27N3O2S/c1-4-17(23)22-10-8-14(9-11-22)19(24)21(3)12-15-6-5-7-16-18(15)20-13(2)25-16/h4,14-15H,1,5-12H2,2-3H3
InChIKeyCLWRAJVOOZYIGA-UHFFFAOYSA-N
XLogP2.75
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 166405409) is N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)N(C)CC2CCCc3sc(C)nc32)CC1.
What is the InChIKey of N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is CLWRAJVOOZYIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-4-17(23)22-10-8-14(9-11-22)19(24)21(3)12-15-6-5-7-16-18(15)20-13(2)25-16/h4,14-15H,1,5-12H2,2-3H3.
What are the key properties of N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide?
N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 166405409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).