8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide

C19H21BrN4O2S2 — CID 167764026

IUPAC8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccc3cncc(Br)c3n2)CCCN1C(=O)C1SCCS1
InChIInChI=1S/C19H21BrN4O2S2/c1-11-14(3-2-6-24(11)18(26)19-27-7-8-28-19)23-17(25)15-5-4-12-9-21-10-13(20)16(12)22-15/h4-5,9-11,14,19H,2-3,6-8H2,1H3,(H,23,25)/t11-,14-/m1/s1
InChIKeyMVYZTYNLPSPSGF-BXUZGUMPSA-N
MW481.44 g/mol
LogP3.31
Rot. Bonds3

About 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide

8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide (PubChem CID 167764026) has the molecular formula C19H21BrN4O2S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide
PubChem CID167764026
Molecular FormulaC19H21BrN4O2S2
Molecular Weight481.44 g/mol
Exact Mass480.03
IUPAC Name8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccc3cncc(Br)c3n2)CCCN1C(=O)C1SCCS1
InChIInChI=1S/C19H21BrN4O2S2/c1-11-14(3-2-6-24(11)18(26)19-27-7-8-28-19)23-17(25)15-5-4-12-9-21-10-13(20)16(12)22-15/h4-5,9-11,14,19H,2-3,6-8H2,1H3,(H,23,25)/t11-,14-/m1/s1
InChIKeyMVYZTYNLPSPSGF-BXUZGUMPSA-N
XLogP3.31
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide?
The IUPAC name of 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide (CID 167764026) is 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2ccc3cncc(Br)c3n2)CCCN1C(=O)C1SCCS1.
What is the InChIKey of 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide?
The InChIKey is MVYZTYNLPSPSGF-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H21BrN4O2S2/c1-11-14(3-2-6-24(11)18(26)19-27-7-8-28-19)23-17(25)15-5-4-12-9-21-10-13(20)16(12)22-15/h4-5,9-11,14,19H,2-3,6-8H2,1H3,(H,23,25)/t11-,14-/m1/s1.
What are the key properties of 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide?
8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(2R,3R)-1-(1,3-dithiolane-2-carbonyl)-2-methylpiperidin-3-yl]-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 167764026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).