N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide

C20H20N4O3S — CID 16847796

IUPACN-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)no1
InChIInChI=1S/C20H20N4O3S/c1-12-9-15(23-27-12)19(26)22-20-17(18(21)25)14-7-8-24(11-16(14)28-20)10-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H2,21,25)(H,22,26)
InChIKeyJEXXABYUJITYAB-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.95
Rot. Bonds5

About N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide

N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 16847796) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID16847796
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)no1
InChIInChI=1S/C20H20N4O3S/c1-12-9-15(23-27-12)19(26)22-20-17(18(21)25)14-7-8-24(11-16(14)28-20)10-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H2,21,25)(H,22,26)
InChIKeyJEXXABYUJITYAB-UHFFFAOYSA-N
XLogP2.95
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide (CID 16847796) is N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)no1.
What is the InChIKey of N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is JEXXABYUJITYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-9-15(23-27-12)19(26)22-20-17(18(21)25)14-7-8-24(11-16(14)28-20)10-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H2,21,25)(H,22,26).
What are the key properties of N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide?
N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-3-carbamoyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 16847796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).