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

C16H21N3OS2 — CID 2641178

IUPACN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2cc3c(s2)CCCC3)s1
InChIInChI=1S/C16H21N3OS2/c1-3-10(4-2)15-18-19-16(22-15)17-14(20)13-9-11-7-5-6-8-12(11)21-13/h9-10H,3-8H2,1-2H3,(H,17,19,20)
InChIKeySZCAOGXWCGFSTD-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.63
Rot. Bonds5

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

N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 2641178) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID2641178
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC NameN-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2cc3c(s2)CCCC3)s1
InChIInChI=1S/C16H21N3OS2/c1-3-10(4-2)15-18-19-16(22-15)17-14(20)13-9-11-7-5-6-8-12(11)21-13/h9-10H,3-8H2,1-2H3,(H,17,19,20)
InChIKeySZCAOGXWCGFSTD-UHFFFAOYSA-N
XLogP4.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7920107
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2669775
N-(1-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390395
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2558414
N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2679162
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112807865
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanamide
CID 24668083
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801

Frequently Asked Questions

What is the IUPAC name of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 2641178) is N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC(CC)c1nnc(NC(=O)c2cc3c(s2)CCCC3)s1.
What is the InChIKey of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SZCAOGXWCGFSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-3-10(4-2)15-18-19-16(22-15)17-14(20)13-9-11-7-5-6-8-12(11)21-13/h9-10H,3-8H2,1-2H3,(H,17,19,20).
What are the key properties of N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 335.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2641178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).