[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone

C22H18ClN3OS — CID 7539539

IUPAC[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C22H18ClN3OS/c23-18-9-4-10-19-20(18)24-22(28-19)26-13-11-25(12-14-26)21(27)17-8-3-6-15-5-1-2-7-16(15)17/h1-10H,11-14H2
InChIKeyUKFQPENWQIKLLX-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.07
Rot. Bonds2

About [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone

[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 7539539) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID7539539
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C22H18ClN3OS/c23-18-9-4-10-19-20(18)24-22(28-19)26-13-11-25(12-14-26)21(27)17-8-3-6-15-5-1-2-7-16(15)17/h1-10H,11-14H2
InChIKeyUKFQPENWQIKLLX-UHFFFAOYSA-N
XLogP5.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539567
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 7539984
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 7539555
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 43982501
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 7539494
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982508
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 41085989
(2-chlorophenyl)-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539889
3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843264

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone (CID 7539539) is [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CCN(c2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is UKFQPENWQIKLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-18-9-4-10-19-20(18)24-22(28-19)26-13-11-25(12-14-26)21(27)17-8-3-6-15-5-1-2-7-16(15)17/h1-10H,11-14H2.
What are the key properties of [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone?
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 407.93 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 7539539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).