1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid

C23H21N5O3S — CID 71452431

IUPAC1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H21N5O3S/c29-22(30)15-9-13-28(14-10-15)20-21(25-12-11-24-20)31-17-7-5-16(6-8-17)26-23-27-18-3-1-2-4-19(18)32-23/h1-8,11-12,15H,9-10,13-14H2,(H,26,27)(H,29,30)
InChIKeyLTOLUCFUWWZXSN-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.92
Rot. Bonds6

About 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 71452431) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID71452431
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C23H21N5O3S/c29-22(30)15-9-13-28(14-10-15)20-21(25-12-11-24-20)31-17-7-5-16(6-8-17)26-23-27-18-3-1-2-4-19(18)32-23/h1-8,11-12,15H,9-10,13-14H2,(H,26,27)(H,29,30)
InChIKeyLTOLUCFUWWZXSN-UHFFFAOYSA-N
XLogP4.92
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 71452431) is 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is LTOLUCFUWWZXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-22(30)15-9-13-28(14-10-15)20-21(25-12-11-24-20)31-17-7-5-16(6-8-17)26-23-27-18-3-1-2-4-19(18)32-23/h1-8,11-12,15H,9-10,13-14H2,(H,26,27)(H,29,30).
What are the key properties of 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 447.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71452431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).