N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide

C26H22N4O3S2 — CID 23998108

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C26H22N4O3S2/c1-3-21(23(31)29-25-27-20-14-13-17(33-2)15-22(20)34-25)35-26-28-19-12-8-7-11-18(19)24(32)30(26)16-9-5-4-6-10-16/h4-15,21H,3H2,1-2H3,(H,27,29,31)
InChIKeyZCYIWXZPKGROEE-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.51
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide (PubChem CID 23998108) has the molecular formula C26H22N4O3S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
PubChem CID23998108
Molecular FormulaC26H22N4O3S2
Molecular Weight502.62 g/mol
Exact Mass502.11
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C26H22N4O3S2/c1-3-21(23(31)29-25-27-20-14-13-17(33-2)15-22(20)34-25)35-26-28-19-12-8-7-11-18(19)24(32)30(26)16-9-5-4-6-10-16/h4-15,21H,3H2,1-2H3,(H,27,29,31)
InChIKeyZCYIWXZPKGROEE-UHFFFAOYSA-N
XLogP5.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide
CID 23998107
N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23801475
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23858589
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
CID 23772266
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 95395042
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680
3-methoxy-N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18912890
(E)-4-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898814
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2978758
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide (CID 23998108) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide is CCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)Nc1nc2ccc(OC)cc2s1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide?
The InChIKey is ZCYIWXZPKGROEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S2/c1-3-21(23(31)29-25-27-20-14-13-17(33-2)15-22(20)34-25)35-26-28-19-12-8-7-11-18(19)24(32)30(26)16-9-5-4-6-10-16/h4-15,21H,3H2,1-2H3,(H,27,29,31).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide has a molecular weight of 502.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 23998108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).