N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide

C28H27N5OS — CID 22646350

IUPACN'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(N2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)cc1)c1cccs1
InChIInChI=1S/C28H27N5OS/c29-27(26-11-6-20-35-26)31-22-12-14-23(15-13-22)32-16-18-33(19-17-32)28(34)24-9-4-5-10-25(24)30-21-7-2-1-3-8-21/h1-15,20,30H,16-19H2,(H2,29,31)
InChIKeyDJBDHNRIAHNZNF-UHFFFAOYSA-N
MW481.63 g/mol
LogP5.49
Rot. Bonds6

About N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide

N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide (PubChem CID 22646350) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
PubChem CID22646350
Molecular FormulaC28H27N5OS
Molecular Weight481.63 g/mol
Exact Mass481.19
IUPAC NameN'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(N2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)cc1)c1cccs1
InChIInChI=1S/C28H27N5OS/c29-27(26-11-6-20-35-26)31-22-12-14-23(15-13-22)32-16-18-33(19-17-32)28(34)24-9-4-5-10-25(24)30-21-7-2-1-3-8-21/h1-15,20,30H,16-19H2,(H2,29,31)
InChIKeyDJBDHNRIAHNZNF-UHFFFAOYSA-N
XLogP5.49
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 70185764
4-[[amino(thiophen-2-yl)methylidene]amino]-N-phenylbenzamide
CID 19353808
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
N'-[4-[4-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 10053994
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 85104881
[4-(4-isocyanatophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 169354491
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride
CID 85104880
(2-anilino-5-chlorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 22330413
(4-aminopiperidin-1-yl)-(2-anilinophenyl)methanone
CID 119373306
N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 18765768
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17272420
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide (CID 22646350) is N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide is N/C(=N\c1ccc(N2CCN(C(=O)c3ccccc3Nc3ccccc3)CC2)cc1)c1cccs1.
What is the InChIKey of N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The InChIKey is DJBDHNRIAHNZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS/c29-27(26-11-6-20-35-26)31-22-12-14-23(15-13-22)32-16-18-33(19-17-32)28(34)24-9-4-5-10-25(24)30-21-7-2-1-3-8-21/h1-15,20,30H,16-19H2,(H2,29,31).
What are the key properties of N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide has a molecular weight of 481.63 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 22646350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).