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

C17H22N4OS2 — CID 6625184

IUPACN-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCN(c2nnc(NC(=O)c3csc4c3CCCC4)s2)CC1
InChIInChI=1S/C17H22N4OS2/c1-11-6-8-21(9-7-11)17-20-19-16(24-17)18-15(22)13-10-23-14-5-3-2-4-12(13)14/h10-11H,2-9H2,1H3,(H,18,19,22)
InChIKeyVNOUBUOCFKRFCQ-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.97
Rot. Bonds3

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

N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6625184) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6625184
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC NameN-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCN(c2nnc(NC(=O)c3csc4c3CCCC4)s2)CC1
InChIInChI=1S/C17H22N4OS2/c1-11-6-8-21(9-7-11)17-20-19-16(24-17)18-15(22)13-10-23-14-5-3-2-4-12(13)14/h10-11H,2-9H2,1H3,(H,18,19,22)
InChIKeyVNOUBUOCFKRFCQ-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6625184) is N-[5-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCN(c2nnc(NC(=O)c3csc4c3CCCC4)s2)CC1.
What is the InChIKey of N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VNOUBUOCFKRFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-11-6-8-21(9-7-11)17-20-19-16(24-17)18-15(22)13-10-23-14-5-3-2-4-12(13)14/h10-11H,2-9H2,1H3,(H,18,19,22).
What are the key properties of N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[5-(4-methylpiperidin-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 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6625184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).