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

C27H40N6OS — CID 134612294

IUPAC5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(C2CCN(C3CCCCC3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C27H40N6OS/c34-26-23(27-30-21-10-4-5-11-22(21)35-27)25(29-19-7-6-14-28-17-19)31-24(32-26)18-12-15-33(16-13-18)20-8-2-1-3-9-20/h4-5,10-11,18-20,23-25,28-29,31H,1-3,6-9,12-17H2,(H,32,34)/t19-,23?,24?,25?/m1/s1
InChIKeyAISPNXAMPFAVNO-BJPGHJFFSA-N
MW496.73 g/mol
LogP3.14
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612294) has the molecular formula C27H40N6OS and a molecular weight of 496.73 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612294
Molecular FormulaC27H40N6OS
Molecular Weight496.73 g/mol
Exact Mass496.30
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(C2CCN(C3CCCCC3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C27H40N6OS/c34-26-23(27-30-21-10-4-5-11-22(21)35-27)25(29-19-7-6-14-28-17-19)31-24(32-26)18-12-15-33(16-13-18)20-8-2-1-3-9-20/h4-5,10-11,18-20,23-25,28-29,31H,1-3,6-9,12-17H2,(H,32,34)/t19-,23?,24?,25?/m1/s1
InChIKeyAISPNXAMPFAVNO-BJPGHJFFSA-N
XLogP3.14
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.73
LogP ≤ 53.14
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-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612294) is 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-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-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(C2CCN(C3CCCCC3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is AISPNXAMPFAVNO-BJPGHJFFSA-N. The full InChI is InChI=1S/C27H40N6OS/c34-26-23(27-30-21-10-4-5-11-22(21)35-27)25(29-19-7-6-14-28-17-19)31-24(32-26)18-12-15-33(16-13-18)20-8-2-1-3-9-20/h4-5,10-11,18-20,23-25,28-29,31H,1-3,6-9,12-17H2,(H,32,34)/t19-,23?,24?,25?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 496.73 g/mol, XLogP of 3.14, 5 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-(1-cyclohexylpiperidin-4-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).