1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone

C21H20ClN3O3S — CID 18580616

IUPAC1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(C(C)=O)cc4)CC3)nc12
InChIInChI=1S/C21H20ClN3O3S/c1-13(26)14-3-5-15(6-4-14)20(27)24-9-11-25(12-10-24)21-23-18-17(28-2)8-7-16(22)19(18)29-21/h3-8H,9-12H2,1-2H3
InChIKeyPTCPBWVKFPQXSO-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.12
Rot. Bonds4

About 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone

1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone (PubChem CID 18580616) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
PubChem CID18580616
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(C(C)=O)cc4)CC3)nc12
InChIInChI=1S/C21H20ClN3O3S/c1-13(26)14-3-5-15(6-4-14)20(27)24-9-11-25(12-10-24)21-23-18-17(28-2)8-7-16(22)19(18)29-21/h3-8H,9-12H2,1-2H3
InChIKeyPTCPBWVKFPQXSO-UHFFFAOYSA-N
XLogP4.12
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41074391
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 18580621
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 41074414
1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
CID 121081720
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 25284725
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
CID 7590243
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41074436
3-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
CID 41074352

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone (CID 18580616) is 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone is COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(C(C)=O)cc4)CC3)nc12.
What is the InChIKey of 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone?
The InChIKey is PTCPBWVKFPQXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13(26)14-3-5-15(6-4-14)20(27)24-9-11-25(12-10-24)21-23-18-17(28-2)8-7-16(22)19(18)29-21/h3-8H,9-12H2,1-2H3.
What are the key properties of 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone?
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone has a molecular weight of 429.93 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 18580616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).