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

C24H30N6OS — CID 134611974

IUPAC5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCN(Cc1ccccc1)C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1
InChIInChI=1S/C24H30N6OS/c1-30(15-16-8-3-2-4-9-16)24-28-21(26-17-10-7-13-25-14-17)20(22(31)29-24)23-27-18-11-5-6-12-19(18)32-23/h2-6,8-9,11-12,17,20-21,24-26,28H,7,10,13-15H2,1H3,(H,29,31)/t17-,20?,21?,24?/m1/s1
InChIKeyBAWJUNDYLOADPT-ODRTWGCCSA-N
MW450.61 g/mol
LogP2.18
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134611974) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134611974
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCN(Cc1ccccc1)C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1
InChIInChI=1S/C24H30N6OS/c1-30(15-16-8-3-2-4-9-16)24-28-21(26-17-10-7-13-25-14-17)20(22(31)29-24)23-27-18-11-5-6-12-19(18)32-23/h2-6,8-9,11-12,17,20-21,24-26,28H,7,10,13-15H2,1H3,(H,29,31)/t17-,20?,21?,24?/m1/s1
InChIKeyBAWJUNDYLOADPT-ODRTWGCCSA-N
XLogP2.18
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365338
5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One
CID 135567025
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 9983685
N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11157604
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-3-methyl-2-[(2R)-2-(methylamino)-3-phenylpropanamido]butanamide
CID 23646593
(2S)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646595
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
(6S,8aS)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10009177
N-(3-(benzo[d]thiazol-2-yl)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide hydrochloride
CID 16195022

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134611974) is 5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is CN(Cc1ccccc1)C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is BAWJUNDYLOADPT-ODRTWGCCSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-30(15-16-8-3-2-4-9-16)24-28-21(26-17-10-7-13-25-14-17)20(22(31)29-24)23-27-18-11-5-6-12-19(18)32-23/h2-6,8-9,11-12,17,20-21,24-26,28H,7,10,13-15H2,1H3,(H,29,31)/t17-,20?,21?,24?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 450.61 g/mol, XLogP of 2.18, 6 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-[benzyl(methyl)amino]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134611974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).