N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide

C26H28N4O4S — CID 83285919

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1nc(SCc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)nc(N2CCOCC2)c1C
InChIInChI=1S/C26H28N4O4S/c1-17-18(2)28-26(29-24(17)30-8-10-32-11-9-30)35-15-20-4-3-5-21(12-20)25(31)27-14-19-6-7-22-23(13-19)34-16-33-22/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,27,31)
InChIKeyFPWGTVGNVNQPKR-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.88
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 83285919) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID83285919
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1nc(SCc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)nc(N2CCOCC2)c1C
InChIInChI=1S/C26H28N4O4S/c1-17-18(2)28-26(29-24(17)30-8-10-32-11-9-30)35-15-20-4-3-5-21(12-20)25(31)27-14-19-6-7-22-23(13-19)34-16-33-22/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,27,31)
InChIKeyFPWGTVGNVNQPKR-UHFFFAOYSA-N
XLogP3.88
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 46147943
3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146823
4-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42682085
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 42830374
4-[[4,5-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 46147382
3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 42831033
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42830887
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 1091765
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051273
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42830382
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84556572
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823799

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 83285919) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1nc(SCc2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)nc(N2CCOCC2)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is FPWGTVGNVNQPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-17-18(2)28-26(29-24(17)30-8-10-32-11-9-30)35-15-20-4-3-5-21(12-20)25(31)27-14-19-6-7-22-23(13-19)34-16-33-22/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 492.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 83285919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).