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

C21H27F3N6O2S — CID 134612004

IUPAC2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCOCC2)NC(N[C@@H]2CCCNC2)C1c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C21H27F3N6O2S/c22-21(23,24)12-3-4-15-14(10-12)27-19(33-15)16-17(26-13-2-1-5-25-11-13)28-20(29-18(16)31)30-6-8-32-9-7-30/h3-4,10,13,16-17,20,25-26,28H,1-2,5-9,11H2,(H,29,31)/t13-,16?,17?,20?/m1/s1
InChIKeyUMVLVWUVHQUPRB-KSMRAORZSA-N
MW484.55 g/mol
LogP1.40
Rot. Bonds4

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

2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one (PubChem CID 134612004) has the molecular formula C21H27F3N6O2S and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one
PubChem CID134612004
Molecular FormulaC21H27F3N6O2S
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC Name2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCOCC2)NC(N[C@@H]2CCCNC2)C1c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C21H27F3N6O2S/c22-21(23,24)12-3-4-15-14(10-12)27-19(33-15)16-17(26-13-2-1-5-25-11-13)28-20(29-18(16)31)30-6-8-32-9-7-30/h3-4,10,13,16-17,20,25-26,28H,1-2,5-9,11H2,(H,29,31)/t13-,16?,17?,20?/m1/s1
InChIKeyUMVLVWUVHQUPRB-KSMRAORZSA-N
XLogP1.40
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One
CID 135567025
3-[3-(1,3-Benzothiazol-2-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 16736324
5-(1,3-benzothiazol-2-yl)-4-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136074300
4-[[(3R)-azepan-3-yl]amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136508720
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
4-[(3-aminocyclohexyl)amino]-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136983853
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136983894
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-[[(3S)-pyrrolidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136983949
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 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one (CID 134612004) is 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one is O=C1NC(N2CCOCC2)NC(N[C@@H]2CCCNC2)C1c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one?
The InChIKey is UMVLVWUVHQUPRB-KSMRAORZSA-N. The full InChI is InChI=1S/C21H27F3N6O2S/c22-21(23,24)12-3-4-15-14(10-12)27-19(33-15)16-17(26-13-2-1-5-25-11-13)28-20(29-18(16)31)30-6-8-32-9-7-30/h3-4,10,13,16-17,20,25-26,28H,1-2,5-9,11H2,(H,29,31)/t13-,16?,17?,20?/m1/s1.
What are the key properties of 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one?
2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one has a molecular weight of 484.55 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-6-[[(3R)-piperidin-3-yl]amino]-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 134612004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).