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

C23H25ClN4O3S — CID 168583750

IUPAC[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NCc4cnc(Cl)s4)cc3)CC2)c1
InChIInChI=1S/C23H25ClN4O3S/c1-30-19-11-16(12-20(13-19)31-2)22(29)28-9-7-27(8-10-28)18-5-3-17(4-6-18)25-14-21-15-26-23(24)32-21/h3-6,11-13,15,25H,7-10,14H2,1-2H3
InChIKeyKIDZXKBSXIHQOR-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.39
Rot. Bonds7

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

[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 168583750) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID168583750
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NCc4cnc(Cl)s4)cc3)CC2)c1
InChIInChI=1S/C23H25ClN4O3S/c1-30-19-11-16(12-20(13-19)31-2)22(29)28-9-7-27(8-10-28)18-5-3-17(4-6-18)25-14-21-15-26-23(24)32-21/h3-6,11-13,15,25H,7-10,14H2,1-2H3
InChIKeyKIDZXKBSXIHQOR-UHFFFAOYSA-N
XLogP4.39
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol
CID 168580131
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 168582571
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 17127955
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
CID 17127949
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341
2-(4-tert-butylphenoxy)-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 17128071
1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
CID 168583526
[2-(furan-2-ylmethylamino)pyrimidin-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109255106
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17128006
[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone
CID 19644598

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 168583750) is [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NCc4cnc(Cl)s4)cc3)CC2)c1.
What is the InChIKey of [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is KIDZXKBSXIHQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-30-19-11-16(12-20(13-19)31-2)22(29)28-9-7-27(8-10-28)18-5-3-17(4-6-18)25-14-21-15-26-23(24)32-21/h3-6,11-13,15,25H,7-10,14H2,1-2H3.
What are the key properties of [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 473.00 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 168583750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).