[3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone

C23H19ClN4OS — CID 137430722

IUPAC[3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncsc3c2)nc1C(=O)C1CCCC1
InChIInChI=1S/C23H19ClN4OS/c24-16-10-15(11-17-20(16)26-12-30-17)19-18(13-6-2-1-3-7-13)28-23(25)21(27-19)22(29)14-8-4-5-9-14/h1-3,6-7,10-12,14H,4-5,8-9H2,(H2,25,28)
InChIKeyYLGWNUYFSPPGFT-UHFFFAOYSA-N
MW434.95 g/mol
LogP6.03
Rot. Bonds4

About [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone

[3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone (PubChem CID 137430722) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone
PubChem CID137430722
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC Name[3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncsc3c2)nc1C(=O)C1CCCC1
InChIInChI=1S/C23H19ClN4OS/c24-16-10-15(11-17-20(16)26-12-30-17)19-18(13-6-2-1-3-7-13)28-23(25)21(27-19)22(29)14-8-4-5-9-14/h1-3,6-7,10-12,14H,4-5,8-9H2,(H2,25,28)
InChIKeyYLGWNUYFSPPGFT-UHFFFAOYSA-N
XLogP6.03
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone?
The IUPAC name of [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone (CID 137430722) is [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone.
What is the SMILES notation for [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone?
The canonical SMILES for [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncsc3c2)nc1C(=O)C1CCCC1.
What is the InChIKey of [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone?
The InChIKey is YLGWNUYFSPPGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c24-16-10-15(11-17-20(16)26-12-30-17)19-18(13-6-2-1-3-7-13)28-23(25)21(27-19)22(29)14-8-4-5-9-14/h1-3,6-7,10-12,14H,4-5,8-9H2,(H2,25,28).
What are the key properties of [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone?
[3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone has a molecular weight of 434.95 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(4-chloro-1,3-benzothiazol-6-yl)-5-phenylpyrazin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 137430722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).