N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C21H23N3O5S — CID 4028321

IUPACN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-3-4-5-19(25)23-15-8-7-14(11-17(15)27-2)22-21(30)24-20(26)13-6-9-16-18(10-13)29-12-28-16/h6-11H,3-5,12H2,1-2H3,(H,23,25)(H2,22,24,26,30)
InChIKeyWYSLKWUJODZUTA-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.68
Rot. Bonds7

About N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4028321) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4028321
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H23N3O5S/c1-3-4-5-19(25)23-15-8-7-14(11-17(15)27-2)22-21(30)24-20(26)13-6-9-16-18(10-13)29-12-28-16/h6-11H,3-5,12H2,1-2H3,(H,23,25)(H2,22,24,26,30)
InChIKeyWYSLKWUJODZUTA-UHFFFAOYSA-N
XLogP3.68
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 21215527
2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 17115591
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
3-chloro-4-methoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2178714
4-ethyl-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2993875
4-butoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2932391
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687667
3,4,5-trimethoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2236592
N-[3-methoxy-4-(pentanoylamino)phenyl]-3,5-dimethylbenzamide
CID 2210417
5-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 2231897

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 4028321) is N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WYSLKWUJODZUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-4-5-19(25)23-15-8-7-14(11-17(15)27-2)22-21(30)24-20(26)13-6-9-16-18(10-13)29-12-28-16/h6-11H,3-5,12H2,1-2H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4028321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).