5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

C22H32N6OS — CID 134611981

IUPAC5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCC1CCCCN1C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1
InChIInChI=1S/C22H32N6OS/c1-14-7-4-5-12-28(14)22-26-19(24-15-8-6-11-23-13-15)18(20(29)27-22)21-25-16-9-2-3-10-17(16)30-21/h2-3,9-10,14-15,18-19,22-24,26H,4-8,11-13H2,1H3,(H,27,29)/t14?,15-,18?,19?,22?/m1/s1
InChIKeyMEDMVEIIHGWKTB-HHAZHDTISA-N
MW428.61 g/mol
LogP1.92
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134611981) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134611981
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCC1CCCCN1C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1
InChIInChI=1S/C22H32N6OS/c1-14-7-4-5-12-28(14)22-26-19(24-15-8-6-11-23-13-15)18(20(29)27-22)21-25-16-9-2-3-10-17(16)30-21/h2-3,9-10,14-15,18-19,22-24,26H,4-8,11-13H2,1H3,(H,27,29)/t14?,15-,18?,19?,22?/m1/s1
InChIKeyMEDMVEIIHGWKTB-HHAZHDTISA-N
XLogP1.92
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134611981) is 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is CC1CCCCN1C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is MEDMVEIIHGWKTB-HHAZHDTISA-N. The full InChI is InChI=1S/C22H32N6OS/c1-14-7-4-5-12-28(14)22-26-19(24-15-8-6-11-23-13-15)18(20(29)27-22)21-25-16-9-2-3-10-17(16)30-21/h2-3,9-10,14-15,18-19,22-24,26H,4-8,11-13H2,1H3,(H,27,29)/t14?,15-,18?,19?,22?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 428.61 g/mol, XLogP of 1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(2-methylpiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134611981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).