acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide

C29H32N6OS — CID 70185764

IUPACacetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
SMILESCC(N)=O.N/C(=N\c1ccc(N2CCN(c3ccc(Nc4ccccc4)cc3)CC2)cc1)c1cccs1
InChIInChI=1S/C27H27N5S.C2H5NO/c28-27(26-7-4-20-33-26)30-23-10-14-25(15-11-23)32-18-16-31(17-19-32)24-12-8-22(9-13-24)29-21-5-2-1-3-6-21;1-2(3)4/h1-15,20,29H,16-19H2,(H2,28,30);1H3,(H2,3,4)
InChIKeyBKGMDUFTSWNVHP-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.35
Rot. Bonds6

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

acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide (PubChem CID 70185764) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound Nameacetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
PubChem CID70185764
Molecular FormulaC29H32N6OS
Molecular Weight512.68 g/mol
Exact Mass512.24
IUPAC Nameacetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
SMILESCC(N)=O.N/C(=N\c1ccc(N2CCN(c3ccc(Nc4ccccc4)cc3)CC2)cc1)c1cccs1
InChIInChI=1S/C27H27N5S.C2H5NO/c28-27(26-7-4-20-33-26)30-23-10-14-25(15-11-23)32-18-16-31(17-19-32)24-12-8-22(9-13-24)29-21-5-2-1-3-6-21;1-2(3)4/h1-15,20,29H,16-19H2,(H2,28,30);1H3,(H2,3,4)
InChIKeyBKGMDUFTSWNVHP-UHFFFAOYSA-N
XLogP5.35
TPSA99.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N'-[4-[4-(2-anilinobenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 22646350
4-[[amino(thiophen-2-yl)methylidene]amino]-N-phenylbenzamide
CID 19353808
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
CID 22646381
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
3-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-1,1-diphenylurea
CID 19353824
N'-[4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]thiophene-2-carboximidamide;hydrochloride
CID 85104880
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide;hydrochloride
CID 22646421
4-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]-N-(2-anilinophenyl)butanamide
CID 15462191
N'-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide
CID 18765768
1-[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]-3-phenylurea
CID 18976281

Frequently Asked Questions

What is the IUPAC name of acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide (CID 70185764) is acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide is CC(N)=O.N/C(=N\c1ccc(N2CCN(c3ccc(Nc4ccccc4)cc3)CC2)cc1)c1cccs1.
What is the InChIKey of acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
The InChIKey is BKGMDUFTSWNVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5S.C2H5NO/c28-27(26-7-4-20-33-26)30-23-10-14-25(15-11-23)32-18-16-31(17-19-32)24-12-8-22(9-13-24)29-21-5-2-1-3-6-21;1-2(3)4/h1-15,20,29H,16-19H2,(H2,28,30);1H3,(H2,3,4).
What are the key properties of acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide?
acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide has a molecular weight of 512.68 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;N'-[4-[4-(4-anilinophenyl)piperazin-1-yl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 70185764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).