N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

C16H19N3O3S — CID 1244240

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIInChI=1S/C16H19N3O3S/c1-8-12(9(2)22-19-8)15(21)18-16-13(14(17)20)10-6-4-3-5-7-11(10)23-16/h3-7H2,1-2H3,(H2,17,20)(H,18,21)
InChIKeyJUBQUTBEDDTLHX-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.97
Rot. Bonds3

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 1244240) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID1244240
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIInChI=1S/C16H19N3O3S/c1-8-12(9(2)22-19-8)15(21)18-16-13(14(17)20)10-6-4-3-5-7-11(10)23-16/h3-7H2,1-2H3,(H2,17,20)(H,18,21)
InChIKeyJUBQUTBEDDTLHX-UHFFFAOYSA-N
XLogP2.97
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 1244240) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is JUBQUTBEDDTLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-8-12(9(2)22-19-8)15(21)18-16-13(14(17)20)10-6-4-3-5-7-11(10)23-16/h3-7H2,1-2H3,(H2,17,20)(H,18,21).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1244240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).