[2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone

C22H21Cl2N3OS — CID 71657938

IUPAC[2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(N)sc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21Cl2N3OS/c1-26-10-12-27(13-11-26)22(28)19-18(14-2-6-16(23)7-3-14)20(29-21(19)25)15-4-8-17(24)9-5-15/h2-9H,10-13,25H2,1H3
InChIKeyXFKSPZJMTZHPNT-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.36
Rot. Bonds3

About [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone

[2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71657938) has the molecular formula C22H21Cl2N3OS and a molecular weight of 446.40 g/mol. Its IUPAC name is [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71657938
Molecular FormulaC22H21Cl2N3OS
Molecular Weight446.40 g/mol
Exact Mass445.08
IUPAC Name[2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(N)sc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H21Cl2N3OS/c1-26-10-12-27(13-11-26)22(28)19-18(14-2-6-16(23)7-3-14)20(29-21(19)25)15-4-8-17(24)9-5-15/h2-9H,10-13,25H2,1H3
InChIKeyXFKSPZJMTZHPNT-UHFFFAOYSA-N
XLogP5.36
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

(2-Amino-4-((4-phenylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068663
(2-Amino-4-((4-(4-fluorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068665
(2-Amino-4-((4-p-tolylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068716
(2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)(4-chlorophenyl)methanone
CID 2814020
(2-Amino-4-((4-methylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068664
(2-Amino-4-((4-(4-chlorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068666
(2-Amino-4-((4-cyclohexylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068880
(2-Amino-4-((4-benzylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068942
2-amino-4,5-bis(4-chlorophenyl)-N-cyclopropylthiophene-3-carboxamide
CID 60165326
p53-MDM2 inhibitor MCL0527-3
CID 60168728
2-amino-4-(4-chlorophenyl)-N-cyclopropyl-5-phenylthiophene-3-carboxamide
CID 66551656
(2-amino-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(4-chlorophenyl)methanone
CID 2814021

Frequently Asked Questions

What is the IUPAC name of [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 71657938) is [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2c(N)sc(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XFKSPZJMTZHPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3OS/c1-26-10-12-27(13-11-26)22(28)19-18(14-2-6-16(23)7-3-14)20(29-21(19)25)15-4-8-17(24)9-5-15/h2-9H,10-13,25H2,1H3.
What are the key properties of [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?
[2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 446.40 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4,5-bis(4-chlorophenyl)thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71657938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).