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

C21H21ClN4OS — CID 25068822

IUPAC[2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccncc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4OS/c22-17-3-1-15(2-4-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-5-7-24-8-6-18/h1-8,14H,9-13,23H2
InChIKeyPTDILEGANSBTSE-UHFFFAOYSA-N
MW412.95 g/mol
LogP3.93
Rot. Bonds5

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

[2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 25068822) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID25068822
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name[2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1scc(CN2CCN(c3ccncc3)CC2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4OS/c22-17-3-1-15(2-4-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-5-7-24-8-6-18/h1-8,14H,9-13,23H2
InChIKeyPTDILEGANSBTSE-UHFFFAOYSA-N
XLogP3.93
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Amino-4-((4-(pyridin-2-yl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068717
(2-Amino-4-((4-(pyrimidin-2-yl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068718
N-[3-[(4-chlorophenyl)-oxomethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-pyridinecarboxamide
CID 3134270
2-[(4-Chlorobenzoyl)amino]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
5-[(1R)-1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]propyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 145961928
1-[3-Amino-2-(3,4-dichlorobenzoyl)-6-methyl-4-pyridin-3-yl-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
CID 6456534
[2-Amino-4-[(4-pyridin-3-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25069101
N-[6-acetyl-3-(3-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]pyridine-3-carboxamide
CID 44288160
N-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]pyridine-4-carboxamide
CID 44288666
N-[6-acetyl-3-(2-chlorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]pyridine-3-carboxamide
CID 44288766
(2-Amino-5-pyridin-4-ylthiophen-3-yl)-(4-chlorophenyl)methanone
CID 46939634
[2-amino-4-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-ylmethyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 72376191

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 25068822) is [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3ccncc3)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is PTDILEGANSBTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c22-17-3-1-15(2-4-17)20(27)19-16(14-28-21(19)23)13-25-9-11-26(12-10-25)18-5-7-24-8-6-18/h1-8,14H,9-13,23H2.
What are the key properties of [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 412.95 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 25068822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).