tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate

C19H25BrN4O3S — CID 86635628

IUPACtert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1ncc(C(N)=O)c2sc(Br)cc12)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25BrN4O3S/c1-19(2,3)27-18(26)24-7-5-6-11(10-24)23(4)17-12-8-14(20)28-15(12)13(9-22-17)16(21)25/h8-9,11H,5-7,10H2,1-4H3,(H2,21,25)/t11-/m0/s1
InChIKeyBRTQWQQEXXOKBQ-NSHDSACASA-N
MW469.41 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 86635628) has the molecular formula C19H25BrN4O3S and a molecular weight of 469.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate
PubChem CID86635628
Molecular FormulaC19H25BrN4O3S
Molecular Weight469.41 g/mol
Exact Mass468.08
IUPAC Nametert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate
SMILESCN(c1ncc(C(N)=O)c2sc(Br)cc12)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25BrN4O3S/c1-19(2,3)27-18(26)24-7-5-6-11(10-24)23(4)17-12-8-14(20)28-15(12)13(9-22-17)16(21)25/h8-9,11H,5-7,10H2,1-4H3,(H2,21,25)/t11-/m0/s1
InChIKeyBRTQWQQEXXOKBQ-NSHDSACASA-N
XLogP3.99
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate (CID 86635628) is tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate is CN(c1ncc(C(N)=O)c2sc(Br)cc12)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is BRTQWQQEXXOKBQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H25BrN4O3S/c1-19(2,3)27-18(26)24-7-5-6-11(10-24)23(4)17-12-8-14(20)28-15(12)13(9-22-17)16(21)25/h8-9,11H,5-7,10H2,1-4H3,(H2,21,25)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 469.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-bromo-7-carbamoylthieno[3,2-c]pyridin-4-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86635628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).