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

C18H22F3N3O2S — CID 166412930

IUPACN-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)N(C)c2nc3c(s2)CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C18H22F3N3O2S/c1-3-15(25)24-8-4-5-11(10-24)16(26)23(2)17-22-13-7-6-12(18(19,20)21)9-14(13)27-17/h3,11-12H,1,4-10H2,2H3
InChIKeyHKNDWINWDSJJTD-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.20
Rot. Bonds3

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

N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide (PubChem CID 166412930) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
PubChem CID166412930
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC NameN-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)N(C)c2nc3c(s2)CC(C(F)(F)F)CC3)C1
InChIInChI=1S/C18H22F3N3O2S/c1-3-15(25)24-8-4-5-11(10-24)16(26)23(2)17-22-13-7-6-12(18(19,20)21)9-14(13)27-17/h3,11-12H,1,4-10H2,2H3
InChIKeyHKNDWINWDSJJTD-UHFFFAOYSA-N
XLogP3.20
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.20
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-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide (CID 166412930) is N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)N(C)c2nc3c(s2)CC(C(F)(F)F)CC3)C1.
What is the InChIKey of N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is HKNDWINWDSJJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-3-15(25)24-8-4-5-11(10-24)16(26)23(2)17-22-13-7-6-12(18(19,20)21)9-14(13)27-17/h3,11-12H,1,4-10H2,2H3.
What are the key properties of N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide?
N-methyl-1-prop-2-enoyl-N-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 3.20, 3 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-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 166412930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).