6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H20N4OS — CID 154780012

IUPAC6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc2c(c1)CCN(C(=O)NC(C)c1csnn1)C2
InChIInChI=1S/C16H20N4OS/c1-3-12-4-5-14-9-20(7-6-13(14)8-12)16(21)17-11(2)15-10-22-19-18-15/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,17,21)
InChIKeyLLDQWJIKAYQGNB-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.93
Rot. Bonds3

About 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 154780012) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID154780012
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCc1ccc2c(c1)CCN(C(=O)NC(C)c1csnn1)C2
InChIInChI=1S/C16H20N4OS/c1-3-12-4-5-14-9-20(7-6-13(14)8-12)16(21)17-11(2)15-10-22-19-18-15/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,17,21)
InChIKeyLLDQWJIKAYQGNB-UHFFFAOYSA-N
XLogP2.93
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 154780012) is 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCc1ccc2c(c1)CCN(C(=O)NC(C)c1csnn1)C2.
What is the InChIKey of 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LLDQWJIKAYQGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-3-12-4-5-14-9-20(7-6-13(14)8-12)16(21)17-11(2)15-10-22-19-18-15/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,17,21).
What are the key properties of 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 154780012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).