N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide

C21H20N4O3S2 — CID 23998107

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C21H20N4O3S2/c1-4-16(30-21-23-14-8-6-5-7-13(14)19(27)25(21)2)18(26)24-20-22-15-10-9-12(28-3)11-17(15)29-20/h5-11,16H,4H2,1-3H3,(H,22,24,26)
InChIKeyCVNDUVHMMIOFDN-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.06
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide (PubChem CID 23998107) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide
PubChem CID23998107
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C21H20N4O3S2/c1-4-16(30-21-23-14-8-6-5-7-13(14)19(27)25(21)2)18(26)24-20-22-15-10-9-12(28-3)11-17(15)29-20/h5-11,16H,4H2,1-3H3,(H,22,24,26)
InChIKeyCVNDUVHMMIOFDN-UHFFFAOYSA-N
XLogP4.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide with MolForge

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23998108
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 23914436
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 845796
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)butanamide
CID 23743129
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772262
(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
(2S)-2-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylpentanamide
CID 61173509
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 9325587

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide (CID 23998107) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide is CCC(Sc1nc2ccccc2c(=O)n1C)C(=O)Nc1nc2ccc(OC)cc2s1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide?
The InChIKey is CVNDUVHMMIOFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-4-16(30-21-23-14-8-6-5-7-13(14)19(27)25(21)2)18(26)24-20-22-15-10-9-12(28-3)11-17(15)29-20/h5-11,16H,4H2,1-3H3,(H,22,24,26).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide has a molecular weight of 440.55 g/mol, XLogP of 4.06, 6 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-(3-methyl-4-oxoquinazolin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 23998107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).