2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid

C21H24N4O4S2 — CID 143065309

IUPAC2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1nc2cc(N3CCN(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)CC3)ccc2s1
InChIInChI=1S/C21H24N4O4S2/c1-15-22-18-14-17(7-8-20(18)30-15)24-9-11-25(12-10-24)31(28,29)23-19(21(26)27)13-16-5-3-2-4-6-16/h2-8,14,19,23H,9-13H2,1H3,(H,26,27)
InChIKeyBRZWZFUGALIMCD-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.26
Rot. Bonds7

About 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid

2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 143065309) has the molecular formula C21H24N4O4S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID143065309
Molecular FormulaC21H24N4O4S2
Molecular Weight460.58 g/mol
Exact Mass460.12
IUPAC Name2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid
SMILESCc1nc2cc(N3CCN(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)CC3)ccc2s1
InChIInChI=1S/C21H24N4O4S2/c1-15-22-18-14-17(7-8-20(18)30-15)24-9-11-25(12-10-24)31(28,29)23-19(21(26)27)13-16-5-3-2-4-6-16/h2-8,14,19,23H,9-13H2,1H3,(H,26,27)
InChIKeyBRZWZFUGALIMCD-UHFFFAOYSA-N
XLogP2.26
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
CID 70057612
(2R)-2-(azetidin-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 122069411
4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
CID 121022782
5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 98312673
(2R)-2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylamino]-3-phenylpropanamide
CID 98730303
(2R)-3-phenyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 1186780
(2S)-2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108804601
2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68932451
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
(2S)-2-[(5-tert-butyl-1,2-oxazol-3-yl)methylsulfonylamino]-3-phenylpropanoic acid
CID 122069352

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid (CID 143065309) is 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid is Cc1nc2cc(N3CCN(S(=O)(=O)NC(Cc4ccccc4)C(=O)O)CC3)ccc2s1.
What is the InChIKey of 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is BRZWZFUGALIMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S2/c1-15-22-18-14-17(7-8-20(18)30-15)24-9-11-25(12-10-24)31(28,29)23-19(21(26)27)13-16-5-3-2-4-6-16/h2-8,14,19,23H,9-13H2,1H3,(H,26,27).
What are the key properties of 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid?
2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 460.58 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-1,3-benzothiazol-5-yl)piperazin-1-yl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 143065309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).