4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine

C30H43F3N6O4S — CID 144712874

IUPAC4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine
SMILESC=C.CC(C)(C)OC(=O)N1CCC(CC#N)CC1.CNc1ccc2c(c1)CN(CC(F)(F)F)S2=O.Cc1c(N)cc[nH]c1=O
InChIInChI=1S/C12H20N2O2.C10H11F3N2OS.C6H8N2O.C2H4/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;1-14-8-2-3-9-7(4-8)5-15(17(9)16)6-10(11,12)13;1-4-5(7)2-3-8-6(4)9;1-2/h10H,4-6,8-9H2,1-3H3;2-4,14H,5-6H2,1H3;2-3H,1H3,(H3,7,8,9);1-2H2
InChIKeyFMPLMAGIFQYEKH-UHFFFAOYSA-N
MW640.77 g/mol
LogP5.74
Rot. Bonds3

About 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine

4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine (PubChem CID 144712874) has the molecular formula C30H43F3N6O4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine.

Molecular Properties

Compound Name4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine
PubChem CID144712874
Molecular FormulaC30H43F3N6O4S
Molecular Weight640.77 g/mol
Exact Mass640.30
IUPAC Name4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine
SMILESC=C.CC(C)(C)OC(=O)N1CCC(CC#N)CC1.CNc1ccc2c(c1)CN(CC(F)(F)F)S2=O.Cc1c(N)cc[nH]c1=O
InChIInChI=1S/C12H20N2O2.C10H11F3N2OS.C6H8N2O.C2H4/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;1-14-8-2-3-9-7(4-8)5-15(17(9)16)6-10(11,12)13;1-4-5(7)2-3-8-6(4)9;1-2/h10H,4-6,8-9H2,1-3H3;2-4,14H,5-6H2,1H3;2-3H,1H3,(H3,7,8,9);1-2H2
InChIKeyFMPLMAGIFQYEKH-UHFFFAOYSA-N
XLogP5.74
TPSA144.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine?
The IUPAC name of 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine (CID 144712874) is 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine.
What is the SMILES notation for 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine?
The canonical SMILES for 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine is C=C.CC(C)(C)OC(=O)N1CCC(CC#N)CC1.CNc1ccc2c(c1)CN(CC(F)(F)F)S2=O.Cc1c(N)cc[nH]c1=O.
What is the InChIKey of 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine?
The InChIKey is FMPLMAGIFQYEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.C10H11F3N2OS.C6H8N2O.C2H4/c1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;1-14-8-2-3-9-7(4-8)5-15(17(9)16)6-10(11,12)13;1-4-5(7)2-3-8-6(4)9;1-2/h10H,4-6,8-9H2,1-3H3;2-4,14H,5-6H2,1H3;2-3H,1H3,(H3,7,8,9);1-2H2.
What are the key properties of 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine?
4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine has a molecular weight of 640.77 g/mol, XLogP of 5.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine is sourced from PubChem (CID 144712874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).