tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate

C23H23BrN4O3S — CID 177047487

IUPACtert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2cc(C(=O)Nc3ccc4cccnc4n3)ccc2Br)C1
InChIInChI=1S/C23H23BrN4O3S/c1-23(2,3)31-22(30)28-12-16(13-28)32-18-11-15(6-8-17(18)24)21(29)27-19-9-7-14-5-4-10-25-20(14)26-19/h4-11,16H,12-13H2,1-3H3,(H,25,26,27,29)
InChIKeyURPODBXWKYJQKG-UHFFFAOYSA-N
MW515.43 g/mol
LogP5.36
Rot. Bonds4

About tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate

tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate (PubChem CID 177047487) has the molecular formula C23H23BrN4O3S and a molecular weight of 515.43 g/mol. Its IUPAC name is tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate
PubChem CID177047487
Molecular FormulaC23H23BrN4O3S
Molecular Weight515.43 g/mol
Exact Mass514.07
IUPAC Nametert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2cc(C(=O)Nc3ccc4cccnc4n3)ccc2Br)C1
InChIInChI=1S/C23H23BrN4O3S/c1-23(2,3)31-22(30)28-12-16(13-28)32-18-11-15(6-8-17(18)24)21(29)27-19-9-7-14-5-4-10-25-20(14)26-19/h4-11,16H,12-13H2,1-3H3,(H,25,26,27,29)
InChIKeyURPODBXWKYJQKG-UHFFFAOYSA-N
XLogP5.36
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
4-bromo-3-[2-(dimethylamino)ethoxy]-N-(1,8-naphthyridin-2-yl)benzamide
CID 177047470
4-(4-chlorophenyl)-3-(1-methylazetidin-3-yl)oxy-N-(1,8-naphthyridin-2-yl)benzamide
CID 177047332
tert-butyl N-[7-[[3-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,8-naphthyridin-2-yl]carbamoyl]benzoyl]amino]-1,8-naphthyridin-2-yl]carbamate
CID 102215304
tert-butyl 3-[(3-bromo-2-pyridinyl)sulfanyl]pyrrolidine-1-carboxylate
CID 90314813
6-(4-cyclopropylphenyl)-N-(1,8-naphthyridin-2-yl)pyridine-3-carboxamide
CID 177047597
tert-butyl 3-(2-quinolin-8-ylethylamino)azetidine-1-carboxylate
CID 113263719
tert-butyl 4-(7-bromoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 68755012
6-(4-chlorophenyl)-N-(1,8-naphthyridin-2-yl)pyridine-3-carboxamide
CID 177047263
5-bromo-4-methyl-N-(1,8-naphthyridin-2-yl)-1H-pyrazole-3-carboxamide
CID 177046812
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate (CID 177047487) is tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Sc2cc(C(=O)Nc3ccc4cccnc4n3)ccc2Br)C1.
What is the InChIKey of tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate?
The InChIKey is URPODBXWKYJQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3S/c1-23(2,3)31-22(30)28-12-16(13-28)32-18-11-15(6-8-17(18)24)21(29)27-19-9-7-14-5-4-10-25-20(14)26-19/h4-11,16H,12-13H2,1-3H3,(H,25,26,27,29).
What are the key properties of tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate?
tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate has a molecular weight of 515.43 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-bromo-5-(1,8-naphthyridin-2-ylcarbamoyl)phenyl]sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 177047487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).