5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide

C25H21BrN6O2S — CID 168885428

IUPAC5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(-c4cnco4)ncc32)C1)c1ccc(Br)s1
InChIInChI=1S/C25H21BrN6O2S/c26-23-8-7-22(35-23)25(33)30-15-4-3-5-16(10-15)32-20-12-29-19(21-13-27-14-34-21)11-18(20)31-24(32)17-6-1-2-9-28-17/h1-2,6-9,11-16H,3-5,10H2,(H,30,33)/t15-,16+/m0/s1
InChIKeyHEEIVFMARVNQEB-JKSUJKDBSA-N
MW549.45 g/mol
LogP5.89
Rot. Bonds5

About 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide

5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 168885428) has the molecular formula C25H21BrN6O2S and a molecular weight of 549.45 g/mol. Its IUPAC name is 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide
PubChem CID168885428
Molecular FormulaC25H21BrN6O2S
Molecular Weight549.45 g/mol
Exact Mass548.06
IUPAC Name5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(-c4cnco4)ncc32)C1)c1ccc(Br)s1
InChIInChI=1S/C25H21BrN6O2S/c26-23-8-7-22(35-23)25(33)30-15-4-3-5-16(10-15)32-20-12-29-19(21-13-27-14-34-21)11-18(20)31-24(32)17-6-1-2-9-28-17/h1-2,6-9,11-16H,3-5,10H2,(H,30,33)/t15-,16+/m0/s1
InChIKeyHEEIVFMARVNQEB-JKSUJKDBSA-N
XLogP5.89
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide (CID 168885428) is 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide is O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3cc(-c4cnco4)ncc32)C1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide?
The InChIKey is HEEIVFMARVNQEB-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H21BrN6O2S/c26-23-8-7-22(35-23)25(33)30-15-4-3-5-16(10-15)32-20-12-29-19(21-13-27-14-34-21)11-18(20)31-24(32)17-6-1-2-9-28-17/h1-2,6-9,11-16H,3-5,10H2,(H,30,33)/t15-,16+/m0/s1.
What are the key properties of 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide?
5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 549.45 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1S,3R)-3-[6-(1,3-oxazol-5-yl)-2-pyridin-2-ylimidazo[4,5-c]pyridin-3-yl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 168885428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).