acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine

C60H66ClN15O7S3 — CID 160752440

IUPACacetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine
SMILESCC(=O)N1CCN(c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1.CC(=O)OC(C)=O.Clc1nccnc1OC1CC(Nc2nc3ccccc3s2)C1.c1ccc2sc(NC3CC(Oc4nccnc4N4CCCCC4)C3)nc2c1
InChIInChI=1S/C21H24N6O2S.C20H23N5OS.C15H13ClN4OS.C4H6O3/c1-14(28)26-8-10-27(11-9-26)19-20(23-7-6-22-19)29-16-12-15(13-16)24-21-25-17-4-2-3-5-18(17)30-21;1-4-10-25(11-5-1)18-19(22-9-8-21-18)26-15-12-14(13-15)23-20-24-16-6-2-3-7-17(16)27-20;16-13-14(18-6-5-17-13)21-10-7-9(8-10)19-15-20-11-3-1-2-4-12(11)22-15;1-3(5)7-4(2)6/h2-7,15-16H,8-13H2,1H3,(H,24,25);2-3,6-9,14-15H,1,4-5,10-13H2,(H,23,24);1-6,9-10H,7-8H2,(H,19,20);1-2H3
InChIKeyRWZSXKRXOSCVJO-UHFFFAOYSA-N
MW1240.94 g/mol
LogP10.73
Rot. Bonds14

About acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine

acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine (PubChem CID 160752440) has the molecular formula C60H66ClN15O7S3 and a molecular weight of 1240.94 g/mol. Its IUPAC name is acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Nameacetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine
PubChem CID160752440
Molecular FormulaC60H66ClN15O7S3
Molecular Weight1240.94 g/mol
Exact Mass1239.41
IUPAC Nameacetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine
SMILESCC(=O)N1CCN(c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1.CC(=O)OC(C)=O.Clc1nccnc1OC1CC(Nc2nc3ccccc3s2)C1.c1ccc2sc(NC3CC(Oc4nccnc4N4CCCCC4)C3)nc2c1
InChIInChI=1S/C21H24N6O2S.C20H23N5OS.C15H13ClN4OS.C4H6O3/c1-14(28)26-8-10-27(11-9-26)19-20(23-7-6-22-19)29-16-12-15(13-16)24-21-25-17-4-2-3-5-18(17)30-21;1-4-10-25(11-5-1)18-19(22-9-8-21-18)26-15-12-14(13-15)23-20-24-16-6-2-3-7-17(16)27-20;16-13-14(18-6-5-17-13)21-10-7-9(8-10)19-15-20-11-3-1-2-4-12(11)22-15;1-3(5)7-4(2)6/h2-7,15-16H,8-13H2,1H3,(H,24,25);2-3,6-9,14-15H,1,4-5,10-13H2,(H,23,24);1-6,9-10H,7-8H2,(H,19,20);1-2H3
InChIKeyRWZSXKRXOSCVJO-UHFFFAOYSA-N
XLogP10.73
TPSA249.95 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.94
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine?
The IUPAC name of acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine (CID 160752440) is acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine is CC(=O)N1CCN(c2nccnc2OC2CC(Nc3nc4ccccc4s3)C2)CC1.CC(=O)OC(C)=O.Clc1nccnc1OC1CC(Nc2nc3ccccc3s2)C1.c1ccc2sc(NC3CC(Oc4nccnc4N4CCCCC4)C3)nc2c1.
What is the InChIKey of acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine?
The InChIKey is RWZSXKRXOSCVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S.C20H23N5OS.C15H13ClN4OS.C4H6O3/c1-14(28)26-8-10-27(11-9-26)19-20(23-7-6-22-19)29-16-12-15(13-16)24-21-25-17-4-2-3-5-18(17)30-21;1-4-10-25(11-5-1)18-19(22-9-8-21-18)26-15-12-14(13-15)23-20-24-16-6-2-3-7-17(16)27-20;16-13-14(18-6-5-17-13)21-10-7-9(8-10)19-15-20-11-3-1-2-4-12(11)22-15;1-3(5)7-4(2)6/h2-7,15-16H,8-13H2,1H3,(H,24,25);2-3,6-9,14-15H,1,4-5,10-13H2,(H,23,24);1-6,9-10H,7-8H2,(H,19,20);1-2H3.
What are the key properties of acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine?
acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine has a molecular weight of 1240.94 g/mol, XLogP of 10.73, 14 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1-[4-[3-[3-(1,3-benzothiazol-2-ylamino)cyclobutyl]oxypyrazin-2-yl]piperazin-1-yl]ethanone;N-[3-(3-chloropyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine;N-[3-(3-piperidin-1-ylpyrazin-2-yl)oxycyclobutyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 160752440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).