N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C16H19N3OS2 — CID 2225215

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C16H19N3OS2/c20-14(17-16-19-18-15(22-16)10-7-8-10)13-9-11-5-3-1-2-4-6-12(11)21-13/h9-10H,1-8H2,(H,17,19,20)
InChIKeyZHCLXULMBGPQMT-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.39
Rot. Bonds3

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 2225215) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID2225215
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESO=C(Nc1nnc(C2CC2)s1)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C16H19N3OS2/c20-14(17-16-19-18-15(22-16)10-7-8-10)13-9-11-5-3-1-2-4-6-12(11)21-13/h9-10H,1-8H2,(H,17,19,20)
InChIKeyZHCLXULMBGPQMT-UHFFFAOYSA-N
XLogP4.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 2225215) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is O=C(Nc1nnc(C2CC2)s1)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is ZHCLXULMBGPQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c20-14(17-16-19-18-15(22-16)10-7-8-10)13-9-11-5-3-1-2-4-6-12(11)21-13/h9-10H,1-8H2,(H,17,19,20).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 333.48 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 2225215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).