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

C18H26N6OS — CID 134611956

IUPAC5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCN(C)C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1
InChIInChI=1S/C18H26N6OS/c1-24(2)18-22-15(20-11-6-5-9-19-10-11)14(16(25)23-18)17-21-12-7-3-4-8-13(12)26-17/h3-4,7-8,11,14-15,18-20,22H,5-6,9-10H2,1-2H3,(H,23,25)/t11-,14?,15?,18?/m1/s1
InChIKeyGHQOSXSMAQWKBO-AVMRTLILSA-N
MW374.51 g/mol
LogP0.61
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134611956) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134611956
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCN(C)C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1
InChIInChI=1S/C18H26N6OS/c1-24(2)18-22-15(20-11-6-5-9-19-10-11)14(16(25)23-18)17-21-12-7-3-4-8-13(12)26-17/h3-4,7-8,11,14-15,18-20,22H,5-6,9-10H2,1-2H3,(H,23,25)/t11-,14?,15?,18?/m1/s1
InChIKeyGHQOSXSMAQWKBO-AVMRTLILSA-N
XLogP0.61
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-((2-Benzothiazolylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453437
(2S)-1-[2-({3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}amino)acetyl]pyrrolidine-2-carbonitrile
CID 11704578
5-(1,3-Benzothiazol-2-Yl)-2-(Morpholin-4-Yl)-6-[(3r)-Piperidin-3-Ylamino]pyrimidin-4(3h)-One
CID 135567025
N-[1-(6-Fluoro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 86085348
N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido-Propanamide
CID 47116597
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
3-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2095566
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
1-(2-(Benzo[D]thiazol-2-ylthio)acetyl)-4-(piperidin-1-YL)piperidine-4-carboxamide
CID 1298712

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134611956) is 5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is CN(C)C1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is GHQOSXSMAQWKBO-AVMRTLILSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-24(2)18-22-15(20-11-6-5-9-19-10-11)14(16(25)23-18)17-21-12-7-3-4-8-13(12)26-17/h3-4,7-8,11,14-15,18-20,22H,5-6,9-10H2,1-2H3,(H,23,25)/t11-,14?,15?,18?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 374.51 g/mol, XLogP of 0.61, 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-(dimethylamino)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134611956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).