N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide

C19H22N4O3S — CID 42640670

IUPACN-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
SMILESCOc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N4O3S/c1-26-13-7-5-12(6-8-13)15-14(11-20)17(21)27-16(15)18(24)22-19(25)23-9-3-2-4-10-23/h5-8,15-16H,2-4,9-10,21H2,1H3,(H,22,24,25)
InChIKeyGMFLTLAMVJNLEC-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.31
Rot. Bonds3

About N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide

N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide (PubChem CID 42640670) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
PubChem CID42640670
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
SMILESCOc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N4O3S/c1-26-13-7-5-12(6-8-13)15-14(11-20)17(21)27-16(15)18(24)22-19(25)23-9-3-2-4-10-23/h5-8,15-16H,2-4,9-10,21H2,1H3,(H,22,24,25)
InChIKeyGMFLTLAMVJNLEC-UHFFFAOYSA-N
XLogP2.31
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The IUPAC name of N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide (CID 42640670) is N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide is COc1ccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The InChIKey is GMFLTLAMVJNLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-26-13-7-5-12(6-8-13)15-14(11-20)17(21)27-16(15)18(24)22-19(25)23-9-3-2-4-10-23/h5-8,15-16H,2-4,9-10,21H2,1H3,(H,22,24,25).
What are the key properties of N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 42640670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).