N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C19H17ClN6OS — CID 69238875

IUPACN-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCn1cnc(-c2nc(CNC(=O)c3ccc(Cl)s3)cn2-c2ccc(N)cc2)c1
InChIInChI=1S/C19H17ClN6OS/c1-25-10-15(23-11-25)18-24-13(8-22-19(27)16-6-7-17(20)28-16)9-26(18)14-4-2-12(21)3-5-14/h2-7,9-11H,8,21H2,1H3,(H,22,27)
InChIKeyDSOFTLBAQIBRBC-UHFFFAOYSA-N
MW412.91 g/mol
LogP3.50
Rot. Bonds5

About N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 69238875) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID69238875
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC NameN-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCn1cnc(-c2nc(CNC(=O)c3ccc(Cl)s3)cn2-c2ccc(N)cc2)c1
InChIInChI=1S/C19H17ClN6OS/c1-25-10-15(23-11-25)18-24-13(8-22-19(27)16-6-7-17(20)28-16)9-26(18)14-4-2-12(21)3-5-14/h2-7,9-11H,8,21H2,1H3,(H,22,27)
InChIKeyDSOFTLBAQIBRBC-UHFFFAOYSA-N
XLogP3.50
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 69238875) is N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is Cn1cnc(-c2nc(CNC(=O)c3ccc(Cl)s3)cn2-c2ccc(N)cc2)c1.
What is the InChIKey of N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is DSOFTLBAQIBRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c1-25-10-15(23-11-25)18-24-13(8-22-19(27)16-6-7-17(20)28-16)9-26(18)14-4-2-12(21)3-5-14/h2-7,9-11H,8,21H2,1H3,(H,22,27).
What are the key properties of N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 412.91 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 69238875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).