methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate

C20H25N3O4S — CID 175153108

IUPACmethyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate
SMILESCOC(=O)c1nsc(-c2ccc3c(c2)CCC3N(C)C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)23(4)14-9-7-11-10-12(6-8-13(11)14)17-15(21)16(22-28-17)18(24)26-5/h6,8,10,14H,7,9,21H2,1-5H3
InChIKeyWEHKDVPEDOGDOS-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.03
Rot. Bonds3

About methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate

methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate (PubChem CID 175153108) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate
PubChem CID175153108
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate
SMILESCOC(=O)c1nsc(-c2ccc3c(c2)CCC3N(C)C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)23(4)14-9-7-11-10-12(6-8-13(11)14)17-15(21)16(22-28-17)18(24)26-5/h6,8,10,14H,7,9,21H2,1-5H3
InChIKeyWEHKDVPEDOGDOS-UHFFFAOYSA-N
XLogP4.03
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate?
The IUPAC name of methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate (CID 175153108) is methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate is COC(=O)c1nsc(-c2ccc3c(c2)CCC3N(C)C(=O)OC(C)(C)C)c1N.
What is the InChIKey of methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate?
The InChIKey is WEHKDVPEDOGDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)27-19(25)23(4)14-9-7-11-10-12(6-8-13(11)14)17-15(21)16(22-28-17)18(24)26-5/h6,8,10,14H,7,9,21H2,1-5H3.
What are the key properties of methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate?
methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 175153108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).