5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one

C26H33N7OS — CID 134612303

IUPAC5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
SMILESO=C1NC(C2CCN(c3ccccn3)CC2)NC(NC2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C26H33N7OS/c34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21/h1-4,7-9,13,17-18,22-24,27,29,31H,5-6,10-12,14-16H2,(H,32,34)
InChIKeyMLPASNJUZCQXHY-UHFFFAOYSA-N
MW491.67 g/mol
LogP2.40
Rot. Bonds5

About 5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one (PubChem CID 134612303) has the molecular formula C26H33N7OS and a molecular weight of 491.67 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
PubChem CID134612303
Molecular FormulaC26H33N7OS
Molecular Weight491.67 g/mol
Exact Mass491.25
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
SMILESO=C1NC(C2CCN(c3ccccn3)CC2)NC(NC2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C26H33N7OS/c34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21/h1-4,7-9,13,17-18,22-24,27,29,31H,5-6,10-12,14-16H2,(H,32,34)
InChIKeyMLPASNJUZCQXHY-UHFFFAOYSA-N
XLogP2.40
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 52.40
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-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one (CID 134612303) is 5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one is O=C1NC(C2CCN(c3ccccn3)CC2)NC(NC2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one?
The InChIKey is MLPASNJUZCQXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7OS/c34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21/h1-4,7-9,13,17-18,22-24,27,29,31H,5-6,10-12,14-16H2,(H,32,34).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one has a molecular weight of 491.67 g/mol, XLogP of 2.40, 5 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-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 134612303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).