N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide

C20H18N4O2S — CID 41439749

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N(C)Cc2nc3ccccc3s2)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O2S/c1-3-24-19(25)14-9-5-4-8-13(14)18(22-24)20(26)23(2)12-17-21-15-10-6-7-11-16(15)27-17/h4-11H,3,12H2,1-2H3
InChIKeyHAWKNPZDKPRREQ-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.30
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 41439749) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID41439749
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N(C)Cc2nc3ccccc3s2)c2ccccc2c1=O
InChIInChI=1S/C20H18N4O2S/c1-3-24-19(25)14-9-5-4-8-13(14)18(22-24)20(26)23(2)12-17-21-15-10-6-7-11-16(15)27-17/h4-11H,3,12H2,1-2H3
InChIKeyHAWKNPZDKPRREQ-UHFFFAOYSA-N
XLogP3.30
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 9393446
N'-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 38846134
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 18117640
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 55143623
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4-propylthiophene-2-carboxamide
CID 18117561
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 94097425

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide (CID 41439749) is N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N(C)Cc2nc3ccccc3s2)c2ccccc2c1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is HAWKNPZDKPRREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-24-19(25)14-9-5-4-8-13(14)18(22-24)20(26)23(2)12-17-21-15-10-6-7-11-16(15)27-17/h4-11H,3,12H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 41439749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).