5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide

C11H16N2OS2 — CID 75500670

IUPAC5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide
SMILESNC(=O)c1csc(CN2CCCSCC2)c1
InChIInChI=1S/C11H16N2OS2/c12-11(14)9-6-10(16-8-9)7-13-2-1-4-15-5-3-13/h6,8H,1-5,7H2,(H2,12,14)
InChIKeyCHTFGQVFXCUYQA-UHFFFAOYSA-N
MW256.40 g/mol
LogP1.79
Rot. Bonds3

About 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide

5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide (PubChem CID 75500670) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide
PubChem CID75500670
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide
SMILESNC(=O)c1csc(CN2CCCSCC2)c1
InChIInChI=1S/C11H16N2OS2/c12-11(14)9-6-10(16-8-9)7-13-2-1-4-15-5-3-13/h6,8H,1-5,7H2,(H2,12,14)
InChIKeyCHTFGQVFXCUYQA-UHFFFAOYSA-N
XLogP1.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide?
The IUPAC name of 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide (CID 75500670) is 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide is NC(=O)c1csc(CN2CCCSCC2)c1.
What is the InChIKey of 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide?
The InChIKey is CHTFGQVFXCUYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c12-11(14)9-6-10(16-8-9)7-13-2-1-4-15-5-3-13/h6,8H,1-5,7H2,(H2,12,14).
What are the key properties of 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide?
5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide has a molecular weight of 256.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-thiazepan-4-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 75500670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).