N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C17H22N4OS2 — CID 6618906

IUPACN-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1nnc(N2CCCCCC2)s1)c1csc2c1CCCC2
InChIInChI=1S/C17H22N4OS2/c22-15(13-11-23-14-8-4-3-7-12(13)14)18-16-19-20-17(24-16)21-9-5-1-2-6-10-21/h11H,1-10H2,(H,18,19,22)
InChIKeyKOQVUBGBVWEIHH-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.11
Rot. Bonds3

About N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6618906) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6618906
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC NameN-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1nnc(N2CCCCCC2)s1)c1csc2c1CCCC2
InChIInChI=1S/C17H22N4OS2/c22-15(13-11-23-14-8-4-3-7-12(13)14)18-16-19-20-17(24-16)21-9-5-1-2-6-10-21/h11H,1-10H2,(H,18,19,22)
InChIKeyKOQVUBGBVWEIHH-UHFFFAOYSA-N
XLogP4.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6618906) is N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1nnc(N2CCCCCC2)s1)c1csc2c1CCCC2.
What is the InChIKey of N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KOQVUBGBVWEIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c22-15(13-11-23-14-8-4-3-7-12(13)14)18-16-19-20-17(24-16)21-9-5-1-2-6-10-21/h11H,1-10H2,(H,18,19,22).
What are the key properties of N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 362.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6618906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).