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

C19H28N4OS2 — CID 6623365

IUPACN-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CN(CC(C)C)c1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIInChI=1S/C19H28N4OS2/c1-12(2)9-23(10-13(3)4)19-22-21-18(26-19)20-17(24)15-11-25-16-8-6-5-7-14(15)16/h11-13H,5-10H2,1-4H3,(H,20,21,24)
InChIKeyNSOGHFQLXQMAQJ-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.85
Rot. Bonds7

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

N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6623365) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6623365
Molecular FormulaC19H28N4OS2
Molecular Weight392.59 g/mol
Exact Mass392.17
IUPAC NameN-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)CN(CC(C)C)c1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIInChI=1S/C19H28N4OS2/c1-12(2)9-23(10-13(3)4)19-22-21-18(26-19)20-17(24)15-11-25-16-8-6-5-7-14(15)16/h11-13H,5-10H2,1-4H3,(H,20,21,24)
InChIKeyNSOGHFQLXQMAQJ-UHFFFAOYSA-N
XLogP4.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6623365) is N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)CN(CC(C)C)c1nnc(NC(=O)c2csc3c2CCCC3)s1.
What is the InChIKey of N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NSOGHFQLXQMAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-12(2)9-23(10-13(3)4)19-22-21-18(26-19)20-17(24)15-11-25-16-8-6-5-7-14(15)16/h11-13H,5-10H2,1-4H3,(H,20,21,24).
What are the key properties of N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 392.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6623365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).