1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone

C21H24N3O2S+ — CID 8796976

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O2S/c1-26-17-8-6-16(7-9-17)14-21(25)24-12-10-23(11-13-24)15-20-22-18-4-2-3-5-19(18)27-20/h2-9H,10-15H2,1H3/p+1
InChIKeySUCYHXJNMQFEBJ-UHFFFAOYSA-O
MW382.51 g/mol
LogP1.77
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 8796976) has the molecular formula C21H24N3O2S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID8796976
Molecular FormulaC21H24N3O2S+
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O2S/c1-26-17-8-6-16(7-9-17)14-21(25)24-12-10-23(11-13-24)15-20-22-18-4-2-3-5-19(18)27-20/h2-9H,10-15H2,1H3/p+1
InChIKeySUCYHXJNMQFEBJ-UHFFFAOYSA-O
XLogP1.77
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9390929
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 9237873
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225894
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945
(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one
CID 9238943
N-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9238370
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
(5R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 9238071
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9238256

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone (CID 8796976) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is SUCYHXJNMQFEBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O2S/c1-26-17-8-6-16(7-9-17)14-21(25)24-12-10-23(11-13-24)15-20-22-18-4-2-3-5-19(18)27-20/h2-9H,10-15H2,1H3/p+1.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 382.51 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 8796976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).