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

C22H22N6O2S — CID 91981365

IUPAC3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nccc(N3CCCN(c4ccc(-c5ncco5)cc4)CC3)c2c1N
InChIInChI=1S/C22H22N6O2S/c23-18-17-16(6-7-26-22(17)31-19(18)20(24)29)28-10-1-9-27(11-12-28)15-4-2-14(3-5-15)21-25-8-13-30-21/h2-8,13H,1,9-12,23H2,(H2,24,29)
InChIKeyQPZHGPAUOWIRFI-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.35
Rot. Bonds4

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

3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 91981365) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID91981365
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nccc(N3CCCN(c4ccc(-c5ncco5)cc4)CC3)c2c1N
InChIInChI=1S/C22H22N6O2S/c23-18-17-16(6-7-26-22(17)31-19(18)20(24)29)28-10-1-9-27(11-12-28)15-4-2-14(3-5-15)21-25-8-13-30-21/h2-8,13H,1,9-12,23H2,(H2,24,29)
InChIKeyQPZHGPAUOWIRFI-UHFFFAOYSA-N
XLogP3.35
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

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CID 172455869
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CID 22577889
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CID 9976479
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CID 11509750
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CID 11580670
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CID 11645713
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CID 14510407
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CID 23400878
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 91981365) is 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nccc(N3CCCN(c4ccc(-c5ncco5)cc4)CC3)c2c1N.
What is the InChIKey of 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QPZHGPAUOWIRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c23-18-17-16(6-7-26-22(17)31-19(18)20(24)29)28-10-1-9-27(11-12-28)15-4-2-14(3-5-15)21-25-8-13-30-21/h2-8,13H,1,9-12,23H2,(H2,24,29).
What are the key properties of 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[4-(1,3-oxazol-2-yl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 91981365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).