5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one

C20H25N7O2S — CID 134612324

IUPAC5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one
SMILESO=C1NC(N2CCOCC2)NC(NCCc2ncc[nH]2)C1c1nc2ccccc2s1
InChIInChI=1S/C20H25N7O2S/c28-18-16(19-24-13-3-1-2-4-14(13)30-19)17(23-6-5-15-21-7-8-22-15)25-20(26-18)27-9-11-29-12-10-27/h1-4,7-8,16-17,20,23,25H,5-6,9-12H2,(H,21,22)(H,26,28)
InChIKeyGNZQTFRJDNNRKF-UHFFFAOYSA-N
MW427.53 g/mol
LogP0.60
Rot. Bonds6

About 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one (PubChem CID 134612324) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one
PubChem CID134612324
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one
SMILESO=C1NC(N2CCOCC2)NC(NCCc2ncc[nH]2)C1c1nc2ccccc2s1
InChIInChI=1S/C20H25N7O2S/c28-18-16(19-24-13-3-1-2-4-14(13)30-19)17(23-6-5-15-21-7-8-22-15)25-20(26-18)27-9-11-29-12-10-27/h1-4,7-8,16-17,20,23,25H,5-6,9-12H2,(H,21,22)(H,26,28)
InChIKeyGNZQTFRJDNNRKF-UHFFFAOYSA-N
XLogP0.60
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one (CID 134612324) is 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one is O=C1NC(N2CCOCC2)NC(NCCc2ncc[nH]2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one?
The InChIKey is GNZQTFRJDNNRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S/c28-18-16(19-24-13-3-1-2-4-14(13)30-19)17(23-6-5-15-21-7-8-22-15)25-20(26-18)27-9-11-29-12-10-27/h1-4,7-8,16-17,20,23,25H,5-6,9-12H2,(H,21,22)(H,26,28).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one has a molecular weight of 427.53 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one is sourced from PubChem (CID 134612324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).