4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol

C20H21ClN4OS — CID 168580131

IUPAC4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3ccc(NCc4cnc(Cl)s4)cc3)CC2)cc1
InChIInChI=1S/C20H21ClN4OS/c21-20-23-14-19(27-20)13-22-15-1-3-16(4-2-15)24-9-11-25(12-10-24)17-5-7-18(26)8-6-17/h1-8,14,22,26H,9-13H2
InChIKeySLPBWYWWNGGFGU-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.44
Rot. Bonds5

About 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol

4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol (PubChem CID 168580131) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol
PubChem CID168580131
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3ccc(NCc4cnc(Cl)s4)cc3)CC2)cc1
InChIInChI=1S/C20H21ClN4OS/c21-20-23-14-19(27-20)13-22-15-1-3-16(4-2-15)24-9-11-25(12-10-24)17-5-7-18(26)8-6-17/h1-8,14,22,26H,9-13H2
InChIKeySLPBWYWWNGGFGU-UHFFFAOYSA-N
XLogP4.44
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline
CID 168582880
[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 168583750
1-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpiperidin-3-amine
CID 168581633
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
CID 168583966
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 168582571
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzene-1,4-diol
CID 168582764
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-morpholin-4-ylaniline
CID 168579906
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
4-[(4-chloropyrazol-1-yl)methyl]-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168581843
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol (CID 168580131) is 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3ccc(NCc4cnc(Cl)s4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol?
The InChIKey is SLPBWYWWNGGFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c21-20-23-14-19(27-20)13-22-15-1-3-16(4-2-15)24-9-11-25(12-10-24)17-5-7-18(26)8-6-17/h1-8,14,22,26H,9-13H2.
What are the key properties of 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol?
4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol has a molecular weight of 400.94 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol is sourced from PubChem (CID 168580131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).