N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

C20H23N3O3S2 — CID 45216398

IUPACN-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESCc1csc(SCC(=O)N2CCc3ccc(NC(=O)C4CCCO4)cc3C2)n1
InChIInChI=1S/C20H23N3O3S2/c1-13-11-27-20(21-13)28-12-18(24)23-7-6-14-4-5-16(9-15(14)10-23)22-19(25)17-3-2-8-26-17/h4-5,9,11,17H,2-3,6-8,10,12H2,1H3,(H,22,25)
InChIKeySQNZQDORAXPULZ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.25
Rot. Bonds5

About N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide

N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (PubChem CID 45216398) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
PubChem CID45216398
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
SMILESCc1csc(SCC(=O)N2CCc3ccc(NC(=O)C4CCCO4)cc3C2)n1
InChIInChI=1S/C20H23N3O3S2/c1-13-11-27-20(21-13)28-12-18(24)23-7-6-14-4-5-16(9-15(14)10-23)22-19(25)17-3-2-8-26-17/h4-5,9,11,17H,2-3,6-8,10,12H2,1H3,(H,22,25)
InChIKeySQNZQDORAXPULZ-UHFFFAOYSA-N
XLogP3.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The IUPAC name of N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide (CID 45216398) is N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is Cc1csc(SCC(=O)N2CCc3ccc(NC(=O)C4CCCO4)cc3C2)n1.
What is the InChIKey of N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
The InChIKey is SQNZQDORAXPULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-13-11-27-20(21-13)28-12-18(24)23-7-6-14-4-5-16(9-15(14)10-23)22-19(25)17-3-2-8-26-17/h4-5,9,11,17H,2-3,6-8,10,12H2,1H3,(H,22,25).
What are the key properties of N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide?
N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide is sourced from PubChem (CID 45216398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).