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

C23H30N8OS2 — CID 134612193

IUPAC5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3nccs3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C23H30N8OS2/c32-20-18(21-27-16-5-1-2-6-17(16)34-21)19(26-15-4-3-7-24-14-15)28-22(29-20)30-9-11-31(12-10-30)23-25-8-13-33-23/h1-2,5-6,8,13,15,18-19,22,24,26,28H,3-4,7,9-12,14H2,(H,29,32)/t15-,18?,19?,22?/m1/s1
InChIKeyAXFAHPZKGSVCJB-VGPAATBGSA-N
MW498.68 g/mol
LogP1.33
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one (PubChem CID 134612193) has the molecular formula C23H30N8OS2 and a molecular weight of 498.68 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one
PubChem CID134612193
Molecular FormulaC23H30N8OS2
Molecular Weight498.68 g/mol
Exact Mass498.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3nccs3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C23H30N8OS2/c32-20-18(21-27-16-5-1-2-6-17(16)34-21)19(26-15-4-3-7-24-14-15)28-22(29-20)30-9-11-31(12-10-30)23-25-8-13-33-23/h1-2,5-6,8,13,15,18-19,22,24,26,28H,3-4,7,9-12,14H2,(H,29,32)/t15-,18?,19?,22?/m1/s1
InChIKeyAXFAHPZKGSVCJB-VGPAATBGSA-N
XLogP1.33
TPSA97.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.68
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide
CID 134612000
4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid
CID 134611987
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-diazinan-4-one
CID 134612233
5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
CID 134612303
(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134611970
5-(1,3-benzothiazol-2-yl)-6-[2-(1H-imidazol-2-yl)ethylamino]-2-morpholin-4-yl-1,3-diazinan-4-one
CID 134612324
5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one
CID 134612026
6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one
CID 134612252
[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 30906845
5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-propan-2-ylcyclopentyl]amino]-2-(4-pyrimidin-5-ylpiperidin-1-yl)-1,3-diazinan-4-one
CID 134612127
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one (CID 134612193) is 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-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-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3nccs3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one?
The InChIKey is AXFAHPZKGSVCJB-VGPAATBGSA-N. The full InChI is InChI=1S/C23H30N8OS2/c32-20-18(21-27-16-5-1-2-6-17(16)34-21)19(26-15-4-3-7-24-14-15)28-22(29-20)30-9-11-31(12-10-30)23-25-8-13-33-23/h1-2,5-6,8,13,15,18-19,22,24,26,28H,3-4,7,9-12,14H2,(H,29,32)/t15-,18?,19?,22?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one has a molecular weight of 498.68 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 134612193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).