4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid

C22H25N3O3S — CID 70944790

IUPAC4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCc1nc2cc(OCCc3ccc(CN4CCN(C(=O)O)CC4)cc3)ccc2s1
InChIInChI=1S/C22H25N3O3S/c1-16-23-20-14-19(6-7-21(20)29-16)28-13-8-17-2-4-18(5-3-17)15-24-9-11-25(12-10-24)22(26)27/h2-7,14H,8-13,15H2,1H3,(H,26,27)
InChIKeyRUUHKVSTPZDSJV-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.02
Rot. Bonds6

About 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 70944790) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID70944790
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
SMILESCc1nc2cc(OCCc3ccc(CN4CCN(C(=O)O)CC4)cc3)ccc2s1
InChIInChI=1S/C22H25N3O3S/c1-16-23-20-14-19(6-7-21(20)29-16)28-13-8-17-2-4-18(5-3-17)15-24-9-11-25(12-10-24)22(26)27/h2-7,14H,8-13,15H2,1H3,(H,26,27)
InChIKeyRUUHKVSTPZDSJV-UHFFFAOYSA-N
XLogP4.02
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

2-methyl-5-(2-phenoxyethyl)-1,3-benzothiazole
CID 139783415
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 173163409
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 154462336
2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
CID 11489435
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
5-[(4-chlorophenyl)methoxy]-2-methyl-1,3-benzothiazole
CID 171855018
tert-butyl 4-[(2Z)-2-hydroxyimino-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazine-1-carboxylate
CID 87601591
5-ethoxy-2-methyl-1,3-benzothiazole
CID 832782
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate
CID 177166236
2-methyl-5-[3-[4-[2-(4-phenyl-1H-pyrazol-5-yl)ethyl]piperazin-1-yl]propoxy]-1,3-benzothiazole
CID 91368307

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid (CID 70944790) is 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid is Cc1nc2cc(OCCc3ccc(CN4CCN(C(=O)O)CC4)cc3)ccc2s1.
What is the InChIKey of 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is RUUHKVSTPZDSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-23-20-14-19(6-7-21(20)29-16)28-13-8-17-2-4-18(5-3-17)15-24-9-11-25(12-10-24)22(26)27/h2-7,14H,8-13,15H2,1H3,(H,26,27).
What are the key properties of 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 411.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 70944790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).