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

C18H25N7O2S — CID 134611969

IUPAC2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide
SMILESNC(=O)CNC1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1
InChIInChI=1S/C18H25N7O2S/c19-13(26)9-21-18-24-15(22-10-4-3-7-20-8-10)14(16(27)25-18)17-23-11-5-1-2-6-12(11)28-17/h1-2,5-6,10,14-15,18,20-22,24H,3-4,7-9H2,(H2,19,26)(H,25,27)/t10-,14?,15?,18?/m1/s1
InChIKeyBBURKYURYNJVFS-DZFJDHQRSA-N
MW403.51 g/mol
LogP-0.87
Rot. Bonds6

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

2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide (PubChem CID 134611969) has the molecular formula C18H25N7O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide
PubChem CID134611969
Molecular FormulaC18H25N7O2S
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide
SMILESNC(=O)CNC1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1
InChIInChI=1S/C18H25N7O2S/c19-13(26)9-21-18-24-15(22-10-4-3-7-20-8-10)14(16(27)25-18)17-23-11-5-1-2-6-12(11)28-17/h1-2,5-6,10,14-15,18,20-22,24H,3-4,7-9H2,(H2,19,26)(H,25,27)/t10-,14?,15?,18?/m1/s1
InChIKeyBBURKYURYNJVFS-DZFJDHQRSA-N
XLogP-0.87
TPSA133.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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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
(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
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
H-Arg-Arg-Ala-Arg-benzothiazol-2-yl
CID 118720341
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-(2-(Benzo[D]thiazol-2-ylthio)acetyl)-4-(piperidin-1-YL)piperidine-4-carboxamide
CID 1298712
1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-(cyclohexylamino)ethanone
CID 10339207

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide (CID 134611969) is 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide is NC(=O)CNC1NC(=O)C(c2nc3ccccc3s2)C(N[C@@H]2CCCNC2)N1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide?
The InChIKey is BBURKYURYNJVFS-DZFJDHQRSA-N. The full InChI is InChI=1S/C18H25N7O2S/c19-13(26)9-21-18-24-15(22-10-4-3-7-20-8-10)14(16(27)25-18)17-23-11-5-1-2-6-12(11)28-17/h1-2,5-6,10,14-15,18,20-22,24H,3-4,7-9H2,(H2,19,26)(H,25,27)/t10-,14?,15?,18?/m1/s1.
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide?
2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide has a molecular weight of 403.51 g/mol, XLogP of -0.87, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]acetamide is sourced from PubChem (CID 134611969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).