N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide

C20H18N4O3S — CID 31549369

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIInChI=1S/C20H18N4O3S/c1-23(12-17-21-14-7-3-5-9-16(14)28-17)18(25)10-11-24-15-8-4-2-6-13(15)19(26)22-20(24)27/h2-9H,10-12H2,1H3,(H,22,26,27)
InChIKeyNHXIPVBKTKHHID-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.35
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide

N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide (PubChem CID 31549369) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide
PubChem CID31549369
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
InChIInChI=1S/C20H18N4O3S/c1-23(12-17-21-14-7-3-5-9-16(14)28-17)18(25)10-11-24-15-8-4-2-6-13(15)19(26)22-20(24)27/h2-9H,10-12H2,1H3,(H,22,26,27)
InChIKeyNHXIPVBKTKHHID-UHFFFAOYSA-N
XLogP2.35
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide
CID 17468906
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 41440469
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 41440587
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide
CID 27854104
3-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 24552041
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide
CID 24546994
3-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]propanamide
CID 24551664
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(2-oxoquinoxalin-1-yl)acetamide
CID 26419188
N-(1,3-benzothiazol-2-ylmethyl)-4-(2,5-dioxoimidazolidin-1-yl)-N-methylbutanamide
CID 9393075
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 9393446
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide (CID 31549369) is N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide is CN(Cc1nc2ccccc2s1)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide?
The InChIKey is NHXIPVBKTKHHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-23(12-17-21-14-7-3-5-9-16(14)28-17)18(25)10-11-24-15-8-4-2-6-13(15)19(26)22-20(24)27/h2-9H,10-12H2,1H3,(H,22,26,27).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide has a molecular weight of 394.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-(2,4-dioxoquinazolin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 31549369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).