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

C21H30N6OS — CID 134611976

IUPAC5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCCCC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C21H30N6OS/c28-19-17(20-24-15-8-2-3-9-16(15)29-20)18(23-14-7-6-10-22-13-14)25-21(26-19)27-11-4-1-5-12-27/h2-3,8-9,14,17-18,21-23,25H,1,4-7,10-13H2,(H,26,28)/t14-,17?,18?,21?/m1/s1
InChIKeyNTFMCCRDBKIHRF-YJTWNHKBSA-N
MW414.58 g/mol
LogP1.54
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134611976) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134611976
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCCCC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C21H30N6OS/c28-19-17(20-24-15-8-2-3-9-16(15)29-20)18(23-14-7-6-10-22-13-14)25-21(26-19)27-11-4-1-5-12-27/h2-3,8-9,14,17-18,21-23,25H,1,4-7,10-13H2,(H,26,28)/t14-,17?,18?,21?/m1/s1
InChIKeyNTFMCCRDBKIHRF-YJTWNHKBSA-N
XLogP1.54
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
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
1-Benzothiazol-2-yl-piperidine-4-carboxylic acid cyclopropylamide
CID 24792280
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,5R)-5-hydroxypiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136508752
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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134611976) is 5-(1,3-benzothiazol-2-yl)-2-piperidin-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-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(N2CCCCC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is NTFMCCRDBKIHRF-YJTWNHKBSA-N. The full InChI is InChI=1S/C21H30N6OS/c28-19-17(20-24-15-8-2-3-9-16(15)29-20)18(23-14-7-6-10-22-13-14)25-21(26-19)27-11-4-1-5-12-27/h2-3,8-9,14,17-18,21-23,25H,1,4-7,10-13H2,(H,26,28)/t14-,17?,18?,21?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 414.58 g/mol, XLogP of 1.54, 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-piperidin-1-yl-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134611976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).