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

C18H19BrN4O2S — CID 42636498

IUPACN-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
SMILESN#CC1=C(N)SC(C(=O)NC(=O)N2CCCCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN4O2S/c19-12-6-4-11(5-7-12)14-13(10-20)16(21)26-15(14)17(24)22-18(25)23-8-2-1-3-9-23/h4-7,14-15H,1-3,8-9,21H2,(H,22,24,25)
InChIKeyRJTIVTZKDSWITA-UHFFFAOYSA-N
MW435.35 g/mol
LogP3.06
Rot. Bonds2

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

N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide (PubChem CID 42636498) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
PubChem CID42636498
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC NameN-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
SMILESN#CC1=C(N)SC(C(=O)NC(=O)N2CCCCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN4O2S/c19-12-6-4-11(5-7-12)14-13(10-20)16(21)26-15(14)17(24)22-18(25)23-8-2-1-3-9-23/h4-7,14-15H,1-3,8-9,21H2,(H,22,24,25)
InChIKeyRJTIVTZKDSWITA-UHFFFAOYSA-N
XLogP3.06
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The IUPAC name of N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide (CID 42636498) is N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The canonical SMILES for N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide is N#CC1=C(N)SC(C(=O)NC(=O)N2CCCCC2)C1c1ccc(Br)cc1.
What is the InChIKey of N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
The InChIKey is RJTIVTZKDSWITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c19-12-6-4-11(5-7-12)14-13(10-20)16(21)26-15(14)17(24)22-18(25)23-8-2-1-3-9-23/h4-7,14-15H,1-3,8-9,21H2,(H,22,24,25).
What are the key properties of N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide?
N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide has a molecular weight of 435.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-3-(4-bromophenyl)-4-cyano-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide is sourced from PubChem (CID 42636498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).