[2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C22H28ClN3OS — CID 25068880

IUPAC[2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(C3CCCCC3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3OS/c23-18-8-6-16(7-9-18)21(27)20-17(15-28-22(20)24)14-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h6-9,15,19H,1-5,10-14,24H2
InChIKeyPNTFMBLZDHRWEH-UHFFFAOYSA-N
MW418.01 g/mol
LogP4.66
Rot. Bonds5

About [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068880) has the molecular formula C22H28ClN3OS and a molecular weight of 418.01 g/mol. Its IUPAC name is [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068880
Molecular FormulaC22H28ClN3OS
Molecular Weight418.01 g/mol
Exact Mass417.16
IUPAC Name[2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(C3CCCCC3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3OS/c23-18-8-6-16(7-9-18)21(27)20-17(15-28-22(20)24)14-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h6-9,15,19H,1-5,10-14,24H2
InChIKeyPNTFMBLZDHRWEH-UHFFFAOYSA-N
XLogP4.66
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone with MolForge

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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-4-((4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068827
(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
4-(4-((5-Amino-4-(4-chlorobenzoyl)thiophen-3-yl)methyl)piperazin-1-yl)benzonitrile
CID 25068720
(2-Amino-4-((4-benzylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068942
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-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068880) is [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(C3CCCCC3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is PNTFMBLZDHRWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3OS/c23-18-8-6-16(7-9-18)21(27)20-17(15-28-22(20)24)14-25-10-12-26(13-11-25)19-4-2-1-3-5-19/h6-9,15,19H,1-5,10-14,24H2.
What are the key properties of [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 418.01 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-cyclohexylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).