N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C23H20N4O3S — CID 56501689

IUPACN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1sc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)c(C(N)=O)c1C
InChIInChI=1S/C23H20N4O3S/c1-11-12(2)31-23(17(11)20(24)28)26-21(29)15-10-16(13-8-9-13)25-22-18(15)19(27-30-22)14-6-4-3-5-7-14/h3-7,10,13H,8-9H2,1-2H3,(H2,24,28)(H,26,29)
InChIKeyZVKOLTNNLYPKKM-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.80
Rot. Bonds5

About N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 56501689) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID56501689
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1sc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)c(C(N)=O)c1C
InChIInChI=1S/C23H20N4O3S/c1-11-12(2)31-23(17(11)20(24)28)26-21(29)15-10-16(13-8-9-13)25-22-18(15)19(27-30-22)14-6-4-3-5-7-14/h3-7,10,13H,8-9H2,1-2H3,(H2,24,28)(H,26,29)
InChIKeyZVKOLTNNLYPKKM-UHFFFAOYSA-N
XLogP4.80
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 56501689) is N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1sc(NC(=O)c2cc(C3CC3)nc3onc(-c4ccccc4)c23)c(C(N)=O)c1C.
What is the InChIKey of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is ZVKOLTNNLYPKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-11-12(2)31-23(17(11)20(24)28)26-21(29)15-10-16(13-8-9-13)25-22-18(15)19(27-30-22)14-6-4-3-5-7-14/h3-7,10,13H,8-9H2,1-2H3,(H2,24,28)(H,26,29).
What are the key properties of N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-cyclopropyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 56501689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).