[2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

C25H24FN5OS — CID 123800154

IUPAC[2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2cc(F)ccc2-c2ncccn2)C1CNc1nc2ccccc2s1
InChIInChI=1S/C25H24FN5OS/c1-16-6-4-13-31(21(16)15-29-25-30-20-7-2-3-8-22(20)33-25)24(32)19-14-17(26)9-10-18(19)23-27-11-5-12-28-23/h2-3,5,7-12,14,16,21H,4,6,13,15H2,1H3,(H,29,30)
InChIKeyMDVZQOVBURGWAF-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.25
Rot. Bonds5

About [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

[2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123800154) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123800154
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name[2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2cc(F)ccc2-c2ncccn2)C1CNc1nc2ccccc2s1
InChIInChI=1S/C25H24FN5OS/c1-16-6-4-13-31(21(16)15-29-25-30-20-7-2-3-8-22(20)33-25)24(32)19-14-17(26)9-10-18(19)23-27-11-5-12-28-23/h2-3,5,7-12,14,16,21H,4,6,13,15H2,1H3,(H,29,30)
InChIKeyMDVZQOVBURGWAF-UHFFFAOYSA-N
XLogP5.25
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 123412148
[(2S,3R)-2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118319939
[(2S,3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320194
(3,5-difluoro-2-pyrimidin-2-ylphenyl)-[2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 123725276
(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320191
[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4,5-difluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118320221
[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 129025601
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118319994
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129026112
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123703538
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123405398

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 123800154) is [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is CC1CCCN(C(=O)c2cc(F)ccc2-c2ncccn2)C1CNc1nc2ccccc2s1.
What is the InChIKey of [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is MDVZQOVBURGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-16-6-4-13-31(21(16)15-29-25-30-20-7-2-3-8-22(20)33-25)24(32)19-14-17(26)9-10-18(19)23-27-11-5-12-28-23/h2-3,5,7-12,14,16,21H,4,6,13,15H2,1H3,(H,29,30).
What are the key properties of [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 461.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-benzothiazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123800154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).