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

C21H28F2N6OS — CID 134611979

IUPAC5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCC(F)(F)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C21H28F2N6OS/c22-21(23)7-10-29(11-8-21)20-27-17(25-13-4-3-9-24-12-13)16(18(30)28-20)19-26-14-5-1-2-6-15(14)31-19/h1-2,5-6,13,16-17,20,24-25,27H,3-4,7-12H2,(H,28,30)/t13-,16?,17?,20?/m1/s1
InChIKeyRCKQLVOKGWLWLV-KSMRAORZSA-N
MW450.56 g/mol
LogP1.78
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134611979) has the molecular formula C21H28F2N6OS and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134611979
Molecular FormulaC21H28F2N6OS
Molecular Weight450.56 g/mol
Exact Mass450.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCC(F)(F)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C21H28F2N6OS/c22-21(23)7-10-29(11-8-21)20-27-17(25-13-4-3-9-24-12-13)16(18(30)28-20)19-26-14-5-1-2-6-15(14)31-19/h1-2,5-6,13,16-17,20,24-25,27H,3-4,7-12H2,(H,28,30)/t13-,16?,17?,20?/m1/s1
InChIKeyRCKQLVOKGWLWLV-KSMRAORZSA-N
XLogP1.78
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One
CID 135567025
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796698
8-[(3S)-3-aminopiperidin-1-ium-1-ylidene]-1-(1,3-benzothiazol-2-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-5H-purine-2,6-dione
CID 118796699
4-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carboxamide
CID 1488116
N-allyl-4-(1,3-benzothiazol-2-yl)tetrahydro-1(2H)-pyridinecarboxamide
CID 3849718
5-(1,3-benzothiazol-2-yl)-4-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136074300
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932639
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932640
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(piperidin-4-ylamino)-1H-pyrimidin-6-one
CID 136983815
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136983912
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-1-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136983918
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-6-oxopiperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136984063

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134611979) is 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(N2CCC(F)(F)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is RCKQLVOKGWLWLV-KSMRAORZSA-N. The full InChI is InChI=1S/C21H28F2N6OS/c22-21(23)7-10-29(11-8-21)20-27-17(25-13-4-3-9-24-12-13)16(18(30)28-20)19-26-14-5-1-2-6-15(14)31-19/h1-2,5-6,13,16-17,20,24-25,27H,3-4,7-12H2,(H,28,30)/t13-,16?,17?,20?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 450.56 g/mol, XLogP of 1.78, 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-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134611979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).