N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide

C15H18N4O4S2 — CID 110307975

IUPACN-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc2c(c1)C(C)N(S(=O)(=O)c1nnc(NC(C)=O)s1)CC2
InChIInChI=1S/C15H18N4O4S2/c1-9-13-8-12(23-3)5-4-11(13)6-7-19(9)25(21,22)15-18-17-14(24-15)16-10(2)20/h4-5,8-9H,6-7H2,1-3H3,(H,16,17,20)
InChIKeyUPVIIPGLBMMWFJ-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.81
Rot. Bonds4

About N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 110307975) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID110307975
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC NameN-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc2c(c1)C(C)N(S(=O)(=O)c1nnc(NC(C)=O)s1)CC2
InChIInChI=1S/C15H18N4O4S2/c1-9-13-8-12(23-3)5-4-11(13)6-7-19(9)25(21,22)15-18-17-14(24-15)16-10(2)20/h4-5,8-9H,6-7H2,1-3H3,(H,16,17,20)
InChIKeyUPVIIPGLBMMWFJ-UHFFFAOYSA-N
XLogP1.81
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3-pyridinyl)sulfonyl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110307946
N-[5-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 102783714
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187650
2-butylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289255
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 6572776
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[(5-pyrrolidin-1-yl-2,3-dihydroindol-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110316065
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 56920904
7-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 56819733
N-[5-(3-chloropyrrolidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 113383321

Frequently Asked Questions

What is the IUPAC name of N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 110307975) is N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc2c(c1)C(C)N(S(=O)(=O)c1nnc(NC(C)=O)s1)CC2.
What is the InChIKey of N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is UPVIIPGLBMMWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-9-13-8-12(23-3)5-4-11(13)6-7-19(9)25(21,22)15-18-17-14(24-15)16-10(2)20/h4-5,8-9H,6-7H2,1-3H3,(H,16,17,20).
What are the key properties of N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 382.47 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 110307975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).