5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin

C26H46N2O4SSn — CID 141316807

IUPAC5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1cnc(C2(OCOC)CN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C13H19N2O4S.C13H27.Sn/c1-12(2,3)19-11(16)15-7-13(8-15,18-9-17-4)10-14-5-6-20-10;1-4-7-10-13(11-8-5-2)12-9-6-3;/h5H,7-9H2,1-4H3;4-12H2,1-3H3;
InChIKeyKMEGRXSALJATMK-UHFFFAOYSA-N
MW601.44 g/mol
LogP6.27
Rot. Bonds15

About 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin

5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin (PubChem CID 141316807) has the molecular formula C26H46N2O4SSn and a molecular weight of 601.44 g/mol. Its IUPAC name is 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin.

Molecular Properties

Compound Name5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin
PubChem CID141316807
Molecular FormulaC26H46N2O4SSn
Molecular Weight601.44 g/mol
Exact Mass602.22
IUPAC Name5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1cnc(C2(OCOC)CN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C13H19N2O4S.C13H27.Sn/c1-12(2,3)19-11(16)15-7-13(8-15,18-9-17-4)10-14-5-6-20-10;1-4-7-10-13(11-8-5-2)12-9-6-3;/h5H,7-9H2,1-4H3;4-12H2,1-3H3;
InChIKeyKMEGRXSALJATMK-UHFFFAOYSA-N
XLogP6.27
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.44
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 67003644
tert-butyl 3-[5-[5-fluoro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]-3-(methoxymethoxy)azetidine-1-carboxylate
CID 87233176
5-butylnonan-5-yl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]tin
CID 162372932
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 3-formyloxy-3-methylazetidine-1-carboxylate
CID 171798737
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl 3-ethoxy-3-(4-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146552213
2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl 3-(4-bromopyrazol-1-yl)-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 86729207

Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin?
The IUPAC name of 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin (CID 141316807) is 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin.
What is the SMILES notation for 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin?
The canonical SMILES for 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin is CCCCC(CCCC)(CCCC)[Sn]c1cnc(C2(OCOC)CN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin?
The InChIKey is KMEGRXSALJATMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O4S.C13H27.Sn/c1-12(2,3)19-11(16)15-7-13(8-15,18-9-17-4)10-14-5-6-20-10;1-4-7-10-13(11-8-5-2)12-9-6-3;/h5H,7-9H2,1-4H3;4-12H2,1-3H3;.
What are the key properties of 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin?
5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin has a molecular weight of 601.44 g/mol, XLogP of 6.27, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin is sourced from PubChem (CID 141316807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).