(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid

C18H18N4O2S — CID 98771759

IUPAC(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2nc3ccccc3s2)CCN1Cc1ccccn1
InChIInChI=1S/C18H18N4O2S/c23-17(24)15-12-22(18-20-14-6-1-2-7-16(14)25-18)10-9-21(15)11-13-5-3-4-8-19-13/h1-8,15H,9-12H2,(H,23,24)/t15-/m1/s1
InChIKeyRHOUIYNJZYFCEB-OAHLLOKOSA-N
MW354.44 g/mol
LogP2.47
Rot. Bonds4

About (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid

(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid (PubChem CID 98771759) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
PubChem CID98771759
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2nc3ccccc3s2)CCN1Cc1ccccn1
InChIInChI=1S/C18H18N4O2S/c23-17(24)15-12-22(18-20-14-6-1-2-7-16(14)25-18)10-9-21(15)11-13-5-3-4-8-19-13/h1-8,15H,9-12H2,(H,23,24)/t15-/m1/s1
InChIKeyRHOUIYNJZYFCEB-OAHLLOKOSA-N
XLogP2.47
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 90609970
1-(1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 90609314
(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25276653
1-(pyridin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3310789
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
3-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 26401309
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778
(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 133118551
2-[(6R)-1-(1,3-benzothiazol-2-yl)-1,4-diazepan-6-yl]acetic acid
CID 95557731
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid (CID 98771759) is (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid is O=C(O)[C@H]1CN(c2nc3ccccc3s2)CCN1Cc1ccccn1.
What is the InChIKey of (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid?
The InChIKey is RHOUIYNJZYFCEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-17(24)15-12-22(18-20-14-6-1-2-7-16(14)25-18)10-9-21(15)11-13-5-3-4-8-19-13/h1-8,15H,9-12H2,(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid?
(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid has a molecular weight of 354.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 98771759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).