N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide

C22H20N4O3S — CID 50771168

IUPACN-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H20N4O3S/c1-30-18-4-2-3-17(12-18)25-22(24-13-15-7-9-23-10-8-15)26-21(27)16-5-6-19-20(11-16)29-14-28-19/h2-12H,13-14H2,1H3,(H2,24,25,26,27)
InChIKeyDCTDPCHOTOONQW-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.93
Rot. Bonds5

About N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide

N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 50771168) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID50771168
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCSc1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H20N4O3S/c1-30-18-4-2-3-17(12-18)25-22(24-13-15-7-9-23-10-8-15)26-21(27)16-5-6-19-20(11-16)29-14-28-19/h2-12H,13-14H2,1H3,(H2,24,25,26,27)
InChIKeyDCTDPCHOTOONQW-UHFFFAOYSA-N
XLogP3.93
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771138
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50773165
3-chloro-N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771331
N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771437
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3-chloro-4-fluorobenzamide
CID 50773278
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46297958
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771087
N-[N-(3,4-dimethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817509
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771443
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 50771168) is N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is CSc1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DCTDPCHOTOONQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-30-18-4-2-3-17(12-18)25-22(24-13-15-7-9-23-10-8-15)26-21(27)16-5-6-19-20(11-16)29-14-28-19/h2-12H,13-14H2,1H3,(H2,24,25,26,27).
What are the key properties of N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 50771168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).