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

C27H34FN7O3S2 — CID 134612206

IUPAC5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCS(=O)(=O)c1cc(F)ccc1N1CCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1
InChIInChI=1S/C27H34FN7O3S2/c1-40(37,38)22-15-17(28)8-9-20(22)34-11-13-35(14-12-34)27-32-24(30-18-5-4-10-29-16-18)23(25(36)33-27)26-31-19-6-2-3-7-21(19)39-26/h2-3,6-9,15,18,23-24,27,29-30,32H,4-5,10-14,16H2,1H3,(H,33,36)/t18-,23?,24?,27?/m1/s1
InChIKeyRGXMQJQGHHECMB-HALMNFSKSA-N
MW587.75 g/mol
LogP1.42
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612206) has the molecular formula C27H34FN7O3S2 and a molecular weight of 587.75 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)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-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
PubChem CID134612206
Molecular FormulaC27H34FN7O3S2
Molecular Weight587.75 g/mol
Exact Mass587.21
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
SMILESCS(=O)(=O)c1cc(F)ccc1N1CCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1
InChIInChI=1S/C27H34FN7O3S2/c1-40(37,38)22-15-17(28)8-9-20(22)34-11-13-35(14-12-34)27-32-24(30-18-5-4-10-29-16-18)23(25(36)33-27)26-31-19-6-2-3-7-21(19)39-26/h2-3,6-9,15,18,23-24,27,29-30,32H,4-5,10-14,16H2,1H3,(H,33,36)/t18-,23?,24?,27?/m1/s1
InChIKeyRGXMQJQGHHECMB-HALMNFSKSA-N
XLogP1.42
TPSA118.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
5-(1,3-benzothiazol-2-yl)-2-(4,4-difluoropiperidin-1-yl)-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134611979
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
CID 134612194
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinan-4-one
CID 134612224
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)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612236
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-5,5-difluoropiperidin-3-yl]amino]-2-morpholin-4-yl-1,3-diazinan-4-one
CID 134612273
5-(5-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one
CID 137279343
5-(6-fluoro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one
CID 137279357
US10710967, Example 272
CID 155883488
N-{1-[4-(4-Fluorophenyl)piperazin-1-YL]-4-methyl-1-oxopentan-2-YL}-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 16008648
1'-(1,3-benzothiazol-2-ylmethyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide
CID 16188556

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)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-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612206) is 5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)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-(4-fluoro-2-methylsulfonylphenyl)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-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is CS(=O)(=O)c1cc(F)ccc1N1CCN(C2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
The InChIKey is RGXMQJQGHHECMB-HALMNFSKSA-N. The full InChI is InChI=1S/C27H34FN7O3S2/c1-40(37,38)22-15-17(28)8-9-20(22)34-11-13-35(14-12-34)27-32-24(30-18-5-4-10-29-16-18)23(25(36)33-27)26-31-19-6-2-3-7-21(19)39-26/h2-3,6-9,15,18,23-24,27,29-30,32H,4-5,10-14,16H2,1H3,(H,33,36)/t18-,23?,24?,27?/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?
5-(1,3-benzothiazol-2-yl)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 587.75 g/mol, XLogP of 1.42, 6 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)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).