[4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

C21H20ClN7OS — CID 22434132

IUPAC[4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)n2ncnc2n1
InChIInChI=1S/C21H20ClN7OS/c1-14-11-19(29-21(25-14)23-13-24-29)26-15-4-5-17(16(22)12-15)27-6-8-28(9-7-27)20(30)18-3-2-10-31-18/h2-5,10-13,26H,6-9H2,1H3
InChIKeyOOUJFRKFIQAAGU-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.85
Rot. Bonds4

About [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 22434132) has the molecular formula C21H20ClN7OS and a molecular weight of 453.96 g/mol. Its IUPAC name is [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID22434132
Molecular FormulaC21H20ClN7OS
Molecular Weight453.96 g/mol
Exact Mass453.11
IUPAC Name[4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)n2ncnc2n1
InChIInChI=1S/C21H20ClN7OS/c1-14-11-19(29-21(25-14)23-13-24-29)26-15-4-5-17(16(22)12-15)27-6-8-28(9-7-27)20(30)18-3-2-10-31-18/h2-5,10-13,26H,6-9H2,1H3
InChIKeyOOUJFRKFIQAAGU-UHFFFAOYSA-N
XLogP3.85
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 22431925
[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 22432132
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,5-dimethylbenzamide
CID 1295105
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17116228
1-[4-[2-chloro-4-[(5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 22433897
[4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3227252
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
CID 5213764
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 4317842
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-(3,4-dimethylphenoxy)acetamide
CID 17118121
2-(4-chlorophenyl)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 2994393
N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 22434132) is [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1cc(Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)n2ncnc2n1.
What is the InChIKey of [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is OOUJFRKFIQAAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7OS/c1-14-11-19(29-21(25-14)23-13-24-29)26-15-4-5-17(16(22)12-15)27-6-8-28(9-7-27)20(30)18-3-2-10-31-18/h2-5,10-13,26H,6-9H2,1H3.
What are the key properties of [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 453.96 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 22434132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).