N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide

C25H27N3O4S — CID 42738718

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H27N3O4S/c1-4-22(23(29)26-14-18-10-11-20-21(13-18)32-15-31-20)33-25-27-16(2)19(24(30)28(25)3)12-17-8-6-5-7-9-17/h5-11,13,22H,4,12,14-15H2,1-3H3,(H,26,29)
InChIKeyZBXRHOQPTRCDPJ-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.60
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide (PubChem CID 42738718) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
PubChem CID42738718
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1nc(C)c(Cc2ccccc2)c(=O)n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H27N3O4S/c1-4-22(23(29)26-14-18-10-11-20-21(13-18)32-15-31-20)33-25-27-16(2)19(24(30)28(25)3)12-17-8-6-5-7-9-17/h5-11,13,22H,4,12,14-15H2,1-3H3,(H,26,29)
InChIKeyZBXRHOQPTRCDPJ-UHFFFAOYSA-N
XLogP3.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
CID 42740190
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
5-benzyl-2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738685
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate
CID 92907199
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide
CID 42738060
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)hexanamide
CID 42739513

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide (CID 42738718) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide is CCC(Sc1nc(C)c(Cc2ccccc2)c(=O)n1C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
The InChIKey is ZBXRHOQPTRCDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-22(23(29)26-14-18-10-11-20-21(13-18)32-15-31-20)33-25-27-16(2)19(24(30)28(25)3)12-17-8-6-5-7-9-17/h5-11,13,22H,4,12,14-15H2,1-3H3,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide has a molecular weight of 465.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 42738718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).