N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide

C19H17N3O5S — CID 648943

IUPACN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C19H17N3O5S/c1-11-13(9-20)18(28-16(11)19(24)22-4-6-25-7-5-22)21-17(23)12-2-3-14-15(8-12)27-10-26-14/h2-3,8H,4-7,10H2,1H3,(H,21,23)
InChIKeySKPJXAIZLOFHBA-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.38
Rot. Bonds3

About N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide

N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 648943) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID648943
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC NameN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C19H17N3O5S/c1-11-13(9-20)18(28-16(11)19(24)22-4-6-25-7-5-22)21-17(23)12-2-3-14-15(8-12)27-10-26-14/h2-3,8H,4-7,10H2,1H3,(H,21,23)
InChIKeySKPJXAIZLOFHBA-UHFFFAOYSA-N
XLogP2.38
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-2-fluorobenzamide
CID 1130935
methyl 2-(1,3-benzodioxole-5-carbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1131028
N-[3-cyano-4-methyl-5-(pyrrolidine-1-carbonyl)thiophen-2-yl]-4-methoxybenzamide
CID 1131597
ethyl 2-[[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]amino]-2-oxoacetate
CID 3141694
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170
4-acetyl-N-[5-(1,3-benzodioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl]benzamide
CID 4227788
2-chloro-N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]benzamide
CID 1131109
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 802900
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 51097695
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide (CID 648943) is N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide is Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SKPJXAIZLOFHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-11-13(9-20)18(28-16(11)19(24)22-4-6-25-7-5-22)21-17(23)12-2-3-14-15(8-12)27-10-26-14/h2-3,8H,4-7,10H2,1H3,(H,21,23).
What are the key properties of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 648943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).