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

C20H28N6OS — CID 134611962

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one
SMILESO=C1NC(N2CCCC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C20H28N6OS/c27-18-16(19-23-14-7-1-2-8-15(14)28-19)17(22-13-6-5-9-21-12-13)24-20(25-18)26-10-3-4-11-26/h1-2,7-8,13,16-17,20-22,24H,3-6,9-12H2,(H,25,27)/t13-,16?,17?,20?/m1/s1
InChIKeyWDRLZHOFNIYRTJ-KSMRAORZSA-N
MW400.55 g/mol
LogP1.15
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one (PubChem CID 134611962) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one
PubChem CID134611962
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one
SMILESO=C1NC(N2CCCC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C20H28N6OS/c27-18-16(19-23-14-7-1-2-8-15(14)28-19)17(22-13-6-5-9-21-12-13)24-20(25-18)26-10-3-4-11-26/h1-2,7-8,13,16-17,20-22,24H,3-6,9-12H2,(H,25,27)/t13-,16?,17?,20?/m1/s1
InChIKeyWDRLZHOFNIYRTJ-KSMRAORZSA-N
XLogP1.15
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 51.15
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-acetylpyrrolidine-2-carboxamide
CID 9824011
(2S)-1-[2-({3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}amino)acetyl]pyrrolidine-2-carbonitrile
CID 11704578
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23646592
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-Allyl-3-(benzo[d]thiazol-2-ylmethyl)imidazolidine-2,4,5-trione
CID 7998514
1-Benzothiazol-2-yl-piperidine-4-carboxylic acid cyclopropylamide
CID 24792280
1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone
CID 10339207
5-(1,3-benzothiazol-2-yl)-4-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136074300

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one (CID 134611962) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one is O=C1NC(N2CCCC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one?
The InChIKey is WDRLZHOFNIYRTJ-KSMRAORZSA-N. The full InChI is InChI=1S/C20H28N6OS/c27-18-16(19-23-14-7-1-2-8-15(14)28-19)17(22-13-6-5-9-21-12-13)24-20(25-18)26-10-3-4-11-26/h1-2,7-8,13,16-17,20-22,24H,3-6,9-12H2,(H,25,27)/t13-,16?,17?,20?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one has a molecular weight of 400.55 g/mol, XLogP of 1.15, 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)-6-[[(3R)-piperidin-3-yl]amino]-2-pyrrolidin-1-yl-1,3-diazinan-4-one is sourced from PubChem (CID 134611962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).