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

C19H22N4O2S — CID 138757117

IUPACN-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
SMILESCc1cccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCCCC2)c1
InChIInChI=1S/C19H22N4O2S/c1-12-6-5-7-13(10-12)15-14(11-20)17(21)26-16(15)18(24)22-19(25)23-8-3-2-4-9-23/h5-7,10,15-16H,2-4,8-9,21H2,1H3,(H,22,24,25)
InChIKeyWONFRWHHARBNRU-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.61
Rot. Bonds2

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

N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide (PubChem CID 138757117) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
PubChem CID138757117
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
SMILESCc1cccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCCCC2)c1
InChIInChI=1S/C19H22N4O2S/c1-12-6-5-7-13(10-12)15-14(11-20)17(21)26-16(15)18(24)22-19(25)23-8-3-2-4-9-23/h5-7,10,15-16H,2-4,8-9,21H2,1H3,(H,22,24,25)
InChIKeyWONFRWHHARBNRU-UHFFFAOYSA-N
XLogP2.61
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The IUPAC name of N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide (CID 138757117) is N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide is Cc1cccc(C2C(C#N)=C(N)SC2C(=O)NC(=O)N2CCCCC2)c1.
What is the InChIKey of N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The InChIKey is WONFRWHHARBNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-12-6-5-7-13(10-12)15-14(11-20)17(21)26-16(15)18(24)22-19(25)23-8-3-2-4-9-23/h5-7,10,15-16H,2-4,8-9,21H2,1H3,(H,22,24,25).
What are the key properties of N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-4-cyano-3-(3-methylphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 138757117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).