3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one

C35H50F2N4O4S — CID 177139097

IUPAC3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one
SMILESCC1(C)CC(C(C)(F)F)C1.CCCC(=O)c1c(OC)ccc2nc(N3C(C)CC3COC)sc12.Cc1cnccc1C(=O)CCN
InChIInChI=1S/C18H24N2O3S.C9H12N2O.C8H14F2/c1-5-6-14(21)16-15(23-4)8-7-13-17(16)24-18(19-13)20-11(2)9-12(20)10-22-3;1-7-6-11-5-3-8(7)9(12)2-4-10;1-7(2)4-6(5-7)8(3,9)10/h7-8,11-12H,5-6,9-10H2,1-4H3;3,5-6H,2,4,10H2,1H3;6H,4-5H2,1-3H3
InChIKeyBNLHNDMFMGSPJJ-UHFFFAOYSA-N
MW660.87 g/mol
LogP7.90
Rot. Bonds11

About 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one

3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one (PubChem CID 177139097) has the molecular formula C35H50F2N4O4S and a molecular weight of 660.87 g/mol. Its IUPAC name is 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one
PubChem CID177139097
Molecular FormulaC35H50F2N4O4S
Molecular Weight660.87 g/mol
Exact Mass660.35
IUPAC Name3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one
SMILESCC1(C)CC(C(C)(F)F)C1.CCCC(=O)c1c(OC)ccc2nc(N3C(C)CC3COC)sc12.Cc1cnccc1C(=O)CCN
InChIInChI=1S/C18H24N2O3S.C9H12N2O.C8H14F2/c1-5-6-14(21)16-15(23-4)8-7-13-17(16)24-18(19-13)20-11(2)9-12(20)10-22-3;1-7-6-11-5-3-8(7)9(12)2-4-10;1-7(2)4-6(5-7)8(3,9)10/h7-8,11-12H,5-6,9-10H2,1-4H3;3,5-6H,2,4,10H2,1H3;6H,4-5H2,1-3H3
InChIKeyBNLHNDMFMGSPJJ-UHFFFAOYSA-N
XLogP7.90
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one?
The IUPAC name of 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one (CID 177139097) is 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one?
The canonical SMILES for 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one is CC1(C)CC(C(C)(F)F)C1.CCCC(=O)c1c(OC)ccc2nc(N3C(C)CC3COC)sc12.Cc1cnccc1C(=O)CCN.
What is the InChIKey of 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one?
The InChIKey is BNLHNDMFMGSPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S.C9H12N2O.C8H14F2/c1-5-6-14(21)16-15(23-4)8-7-13-17(16)24-18(19-13)20-11(2)9-12(20)10-22-3;1-7-6-11-5-3-8(7)9(12)2-4-10;1-7(2)4-6(5-7)8(3,9)10/h7-8,11-12H,5-6,9-10H2,1-4H3;3,5-6H,2,4,10H2,1H3;6H,4-5H2,1-3H3.
What are the key properties of 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one?
3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one has a molecular weight of 660.87 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-methyl-4-pyridinyl)propan-1-one;3-(1,1-difluoroethyl)-1,1-dimethylcyclobutane;1-[6-methoxy-2-[2-(methoxymethyl)-4-methylazetidin-1-yl]-1,3-benzothiazol-7-yl]butan-1-one is sourced from PubChem (CID 177139097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).