tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate

C25H27N3O5S — CID 53377409

IUPACtert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)OC(C)(C)C)cs2)c1
InChIInChI=1S/C25H27N3O5S/c1-25(2,3)33-24(30)28-9-8-16-10-15(6-7-21(16)28)20-14-34-23(26-20)27-22(29)17-11-18(31-4)13-19(12-17)32-5/h6-7,10-14H,8-9H2,1-5H3,(H,26,27,29)
InChIKeyHFYBZADQDPZWOW-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.38
Rot. Bonds5

About tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 53377409) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID53377409
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Nametert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)OC(C)(C)C)cs2)c1
InChIInChI=1S/C25H27N3O5S/c1-25(2,3)33-24(30)28-9-8-16-10-15(6-7-21(16)28)20-14-34-23(26-20)27-22(29)17-11-18(31-4)13-19(12-17)32-5/h6-7,10-14H,8-9H2,1-5H3,(H,26,27,29)
InChIKeyHFYBZADQDPZWOW-UHFFFAOYSA-N
XLogP5.38
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate (CID 53377409) is tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate is COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)OC(C)(C)C)cs2)c1.
What is the InChIKey of tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is HFYBZADQDPZWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-25(2,3)33-24(30)28-9-8-16-10-15(6-7-21(16)28)20-14-34-23(26-20)27-22(29)17-11-18(31-4)13-19(12-17)32-5/h6-7,10-14H,8-9H2,1-5H3,(H,26,27,29).
What are the key properties of tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 53377409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).