5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile

C23H16N6OS — CID 70667761

IUPAC5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2nccnc2Oc2ccc(NC3=NC4C=CC=CC4S3)cc2)cn1
InChIInChI=1S/C23H16N6OS/c24-13-17-6-5-15(14-27-17)21-22(26-12-11-25-21)30-18-9-7-16(8-10-18)28-23-29-19-3-1-2-4-20(19)31-23/h1-12,14,19-20H,(H,28,29)
InChIKeyMMAARSIXAKLIRW-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.58
Rot. Bonds4

About 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile

5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile (PubChem CID 70667761) has the molecular formula C23H16N6OS and a molecular weight of 424.49 g/mol. Its IUPAC name is 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile
PubChem CID70667761
Molecular FormulaC23H16N6OS
Molecular Weight424.49 g/mol
Exact Mass424.11
IUPAC Name5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2nccnc2Oc2ccc(NC3=NC4C=CC=CC4S3)cc2)cn1
InChIInChI=1S/C23H16N6OS/c24-13-17-6-5-15(14-27-17)21-22(26-12-11-25-21)30-18-9-7-16(8-10-18)28-23-29-19-3-1-2-4-20(19)31-23/h1-12,14,19-20H,(H,28,29)
InChIKeyMMAARSIXAKLIRW-UHFFFAOYSA-N
XLogP4.58
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile (CID 70667761) is 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile is N#Cc1ccc(-c2nccnc2Oc2ccc(NC3=NC4C=CC=CC4S3)cc2)cn1.
What is the InChIKey of 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile?
The InChIKey is MMAARSIXAKLIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6OS/c24-13-17-6-5-15(14-27-17)21-22(26-12-11-25-21)30-18-9-7-16(8-10-18)28-23-29-19-3-1-2-4-20(19)31-23/h1-12,14,19-20H,(H,28,29).
What are the key properties of 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile?
5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile has a molecular weight of 424.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3a,7a-dihydro-1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 70667761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).