(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid

C19H25N5O3S — CID 69105276

IUPAC(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid
SMILESCCN1CCN(C(=O)O)[C@@H](C(=O)N2CCN(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C19H25N5O3S/c1-2-21-7-12-24(19(26)27)15(13-21)17(25)22-8-10-23(11-9-22)18-20-14-5-3-4-6-16(14)28-18/h3-6,15H,2,7-13H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyKHIVRKBXVNYYMM-OAHLLOKOSA-N
MW403.51 g/mol
LogP1.63
Rot. Bonds3

About (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid

(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid (PubChem CID 69105276) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid
PubChem CID69105276
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid
SMILESCCN1CCN(C(=O)O)[C@@H](C(=O)N2CCN(c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C19H25N5O3S/c1-2-21-7-12-24(19(26)27)15(13-21)17(25)22-8-10-23(11-9-22)18-20-14-5-3-4-6-16(14)28-18/h3-6,15H,2,7-13H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyKHIVRKBXVNYYMM-OAHLLOKOSA-N
XLogP1.63
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylate
CID 59846023
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 78823408
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
(2R)-1-[(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(methylaminomethyl)hexan-1-one
CID 142864607
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone
CID 118777319
3-[(3S)-3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]piperidin-1-yl]propanamide
CID 92612217
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid (CID 69105276) is (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid is CCN1CCN(C(=O)O)[C@@H](C(=O)N2CCN(c3nc4ccccc4s3)CC2)C1.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid?
The InChIKey is KHIVRKBXVNYYMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-2-21-7-12-24(19(26)27)15(13-21)17(25)22-8-10-23(11-9-22)18-20-14-5-3-4-6-16(14)28-18/h3-6,15H,2,7-13H2,1H3,(H,26,27)/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid?
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid has a molecular weight of 403.51 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-4-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69105276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).