tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate

C30H33FN4O2S — CID 177169578

IUPACtert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(N(Cc3ccc4cc(F)ccc4n3)c3ccc4ncsc4c3)CC2)C1
InChIInChI=1S/C30H33FN4O2S/c1-29(2,3)37-28(36)34-17-30(18-34)12-10-23(11-13-30)35(24-7-9-26-27(15-24)38-19-32-26)16-22-6-4-20-14-21(31)5-8-25(20)33-22/h4-9,14-15,19,23H,10-13,16-18H2,1-3H3
InChIKeyATBWZOKRSACXMU-UHFFFAOYSA-N
MW532.69 g/mol
LogP7.17
Rot. Bonds4

About tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 177169578) has the molecular formula C30H33FN4O2S and a molecular weight of 532.69 g/mol. Its IUPAC name is tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID177169578
Molecular FormulaC30H33FN4O2S
Molecular Weight532.69 g/mol
Exact Mass532.23
IUPAC Nametert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(N(Cc3ccc4cc(F)ccc4n3)c3ccc4ncsc4c3)CC2)C1
InChIInChI=1S/C30H33FN4O2S/c1-29(2,3)37-28(36)34-17-30(18-34)12-10-23(11-13-30)35(24-7-9-26-27(15-24)38-19-32-26)16-22-6-4-20-14-21(31)5-8-25(20)33-22/h4-9,14-15,19,23H,10-13,16-18H2,1-3H3
InChIKeyATBWZOKRSACXMU-UHFFFAOYSA-N
XLogP7.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate (CID 177169578) is tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(N(Cc3ccc4cc(F)ccc4n3)c3ccc4ncsc4c3)CC2)C1.
What is the InChIKey of tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is ATBWZOKRSACXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2S/c1-29(2,3)37-28(36)34-17-30(18-34)12-10-23(11-13-30)35(24-7-9-26-27(15-24)38-19-32-26)16-22-6-4-20-14-21(31)5-8-25(20)33-22/h4-9,14-15,19,23H,10-13,16-18H2,1-3H3.
What are the key properties of tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 532.69 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[1,3-benzothiazol-6-yl-[(6-fluoroquinolin-2-yl)methyl]amino]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 177169578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).