N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

C23H23N5O3S — CID 95851158

IUPACN-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1nnc(CCN2CCc3ccccc3C2)s1
InChIInChI=1S/C23H23N5O3S/c29-20(13-19-22(30)24-17-7-3-4-8-18(17)31-19)25-23-27-26-21(32-23)10-12-28-11-9-15-5-1-2-6-16(15)14-28/h1-8,19H,9-14H2,(H,24,30)(H,25,27,29)/t19-/m0/s1
InChIKeyBSOVVHDCRGFQGX-IBGZPJMESA-N
MW449.54 g/mol
LogP2.87
Rot. Bonds6

About N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 95851158) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID95851158
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESO=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1nnc(CCN2CCc3ccccc3C2)s1
InChIInChI=1S/C23H23N5O3S/c29-20(13-19-22(30)24-17-7-3-4-8-18(17)31-19)25-23-27-26-21(32-23)10-12-28-11-9-15-5-1-2-6-16(15)14-28/h1-8,19H,9-14H2,(H,24,30)(H,25,27,29)/t19-/m0/s1
InChIKeyBSOVVHDCRGFQGX-IBGZPJMESA-N
XLogP2.87
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 95851158) is N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1nnc(CCN2CCc3ccccc3C2)s1.
What is the InChIKey of N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is BSOVVHDCRGFQGX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-20(13-19-22(30)24-17-7-3-4-8-18(17)31-19)25-23-27-26-21(32-23)10-12-28-11-9-15-5-1-2-6-16(15)14-28/h1-8,19H,9-14H2,(H,24,30)(H,25,27,29)/t19-/m0/s1.
What are the key properties of N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 449.54 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 95851158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).