3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

C20H20N6O2S — CID 11509750

IUPAC3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nccc(N3CCCN(c4ccc5ncoc5c4)CC3)c2c1N
InChIInChI=1S/C20H20N6O2S/c21-17-16-14(4-5-23-20(16)29-18(17)19(22)27)26-7-1-6-25(8-9-26)12-2-3-13-15(10-12)28-11-24-13/h2-5,10-11H,1,6-9,21H2,(H2,22,27)
InChIKeyOOSUQPOVVGCURT-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.84
Rot. Bonds3

About 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 11509750) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID11509750
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nccc(N3CCCN(c4ccc5ncoc5c4)CC3)c2c1N
InChIInChI=1S/C20H20N6O2S/c21-17-16-14(4-5-23-20(16)29-18(17)19(22)27)26-7-1-6-25(8-9-26)12-2-3-13-15(10-12)28-11-24-13/h2-5,10-11H,1,6-9,21H2,(H2,22,27)
InChIKeyOOSUQPOVVGCURT-UHFFFAOYSA-N
XLogP2.84
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 11509750) is 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nccc(N3CCCN(c4ccc5ncoc5c4)CC3)c2c1N.
What is the InChIKey of 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is OOSUQPOVVGCURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c21-17-16-14(4-5-23-20(16)29-18(17)19(22)27)26-7-1-6-25(8-9-26)12-2-3-13-15(10-12)28-11-24-13/h2-5,10-11H,1,6-9,21H2,(H2,22,27).
What are the key properties of 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 408.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(1,3-benzoxazol-6-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 11509750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).