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

C26H32FN7OS — CID 134612236

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccccc3F)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C26H32FN7OS/c27-18-7-1-3-9-20(18)33-12-14-34(15-13-33)26-31-23(29-17-6-5-11-28-16-17)22(24(35)32-26)25-30-19-8-2-4-10-21(19)36-25/h1-4,7-10,17,22-23,26,28-29,31H,5-6,11-16H2,(H,32,35)/t17-,22?,23?,26?/m1/s1
InChIKeyYCTFNHVBSLBDIU-HYBOEUONSA-N
MW509.66 g/mol
LogP2.01
Rot. Bonds5

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

5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612236) has the molecular formula C26H32FN7OS and a molecular weight of 509.66 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612236
Molecular FormulaC26H32FN7OS
Molecular Weight509.66 g/mol
Exact Mass509.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESO=C1NC(N2CCN(c3ccccc3F)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
InChIInChI=1S/C26H32FN7OS/c27-18-7-1-3-9-20(18)33-12-14-34(15-13-33)26-31-23(29-17-6-5-11-28-16-17)22(24(35)32-26)25-30-19-8-2-4-10-21(19)36-25/h1-4,7-10,17,22-23,26,28-29,31H,5-6,11-16H2,(H,32,35)/t17-,22?,23?,26?/m1/s1
InChIKeyYCTFNHVBSLBDIU-HYBOEUONSA-N
XLogP2.01
TPSA84.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-(1,3-benzothiazol-2-yl)-4-[[(3S,4S)-4-fluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136074300
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932639
5-(1,3-benzothiazol-2-yl)-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136932640
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(piperidin-4-ylamino)-1H-pyrimidin-6-one
CID 136983815
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(4-pyridin-3-ylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136983912
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-1-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 136983918
8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-5H-purine-2,6-dione
CID 123131672
4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 3240234
N-(1,3-benzothiazol-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6466219

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612236) is 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ccccc3F)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is YCTFNHVBSLBDIU-HYBOEUONSA-N. The full InChI is InChI=1S/C26H32FN7OS/c27-18-7-1-3-9-20(18)33-12-14-34(15-13-33)26-31-23(29-17-6-5-11-28-16-17)22(24(35)32-26)25-30-19-8-2-4-10-21(19)36-25/h1-4,7-10,17,22-23,26,28-29,31H,5-6,11-16H2,(H,32,35)/t17-,22?,23?,26?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 509.66 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).