[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C21H21ClFN5OS — CID 67089896

IUPAC[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC[C@H]2CNc2ncc(Cl)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H21ClFN5OS/c1-13-27-18(19(30-13)14-5-7-16(23)8-6-14)20(29)28-9-3-2-4-17(28)12-26-21-24-10-15(22)11-25-21/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,24,25,26)/t17-/m0/s1
InChIKeyBXYVISVHVRGBDF-KRWDZBQOSA-N
MW445.95 g/mol
LogP4.81
Rot. Bonds5

About [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67089896) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 g/mol. Its IUPAC name is [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID67089896
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
IUPAC Name[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC[C@H]2CNc2ncc(Cl)cn2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C21H21ClFN5OS/c1-13-27-18(19(30-13)14-5-7-16(23)8-6-14)20(29)28-9-3-2-4-17(28)12-26-21-24-10-15(22)11-25-21/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,24,25,26)/t17-/m0/s1
InChIKeyBXYVISVHVRGBDF-KRWDZBQOSA-N
XLogP4.81
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421
3,5-difluoro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]benzamide
CID 10162424
[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methylcarbamic acid
CID 140553017
[(2S)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67158229
[(2S)-2-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 25167345
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone
CID 23146308
[(2S)-2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67157956
[2-(1-benzofuran-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10160068
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[3-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123481519
[2-[2-(5-chloropyrimidin-2-yl)ethyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 159447392
[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 66968232
[2-[(6-bromo-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 23146268

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 67089896) is [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC[C@H]2CNc2ncc(Cl)cn2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is BXYVISVHVRGBDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21ClFN5OS/c1-13-27-18(19(30-13)14-5-7-16(23)8-6-14)20(29)28-9-3-2-4-17(28)12-26-21-24-10-15(22)11-25-21/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 445.95 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67089896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).