(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate

C27H32F2N8O3S — CID 178147411

IUPAC(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4ncc(-c5ccccc5F)s4)C3)n2)CC1
InChIInChI=1S/C27H32F2N8O3S/c1-35-12-8-17(9-13-35)40-27(39)33-23-7-11-30-24(32-23)37-14-10-20(29)21(16-37)36(2)26(38)34-25-31-15-22(41-25)18-5-3-4-6-19(18)28/h3-7,11,15,17,20-21H,8-10,12-14,16H2,1-2H3,(H,31,34,38)(H,30,32,33,39)/t20-,21+/m1/s1
InChIKeyOHBPJWDWIIUSJX-RTWAWAEBSA-N
MW586.67 g/mol
LogP4.46
Rot. Bonds6

About (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate

(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147411) has the molecular formula C27H32F2N8O3S and a molecular weight of 586.67 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
PubChem CID178147411
Molecular FormulaC27H32F2N8O3S
Molecular Weight586.67 g/mol
Exact Mass586.23
IUPAC Name(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4ncc(-c5ccccc5F)s4)C3)n2)CC1
InChIInChI=1S/C27H32F2N8O3S/c1-35-12-8-17(9-13-35)40-27(39)33-23-7-11-30-24(32-23)37-14-10-20(29)21(16-37)36(2)26(38)34-25-31-15-22(41-25)18-5-3-4-6-19(18)28/h3-7,11,15,17,20-21H,8-10,12-14,16H2,1-2H3,(H,31,34,38)(H,30,32,33,39)/t20-,21+/m1/s1
InChIKeyOHBPJWDWIIUSJX-RTWAWAEBSA-N
XLogP4.46
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

Ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155530335
US20230303553, Example 24
CID 169073891
US20230303553, Example 38
CID 169073854
US20230303553, Example 44
CID 169073877
US20230303553, Example 32
CID 169073852
US20230303553, Example 49
CID 169073892
Ethyl 4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15603566
Tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]oxy]piperidine-1-carboxylate
CID 15604242
Tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 15604243
Ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 22486138
4-(4-Fluorophenyl)-2-(1-ethoxycarbonylpiperidin-4-yl)-5-(2-(1-(S)-phenylethyl)amino-4-pyrimidinyl)thiazole
CID 60003257
tert-butyl N-[2-(2-aminopyrimidin-5-yl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]carbamate
CID 68330901

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147411) is (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate is CN1CCC(OC(=O)Nc2ccnc(N3CC[C@@H](F)[C@@H](N(C)C(=O)Nc4ncc(-c5ccccc5F)s4)C3)n2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
The InChIKey is OHBPJWDWIIUSJX-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H32F2N8O3S/c1-35-12-8-17(9-13-35)40-27(39)33-23-7-11-30-24(32-23)37-14-10-20(29)21(16-37)36(2)26(38)34-25-31-15-22(41-25)18-5-3-4-6-19(18)28/h3-7,11,15,17,20-21H,8-10,12-14,16H2,1-2H3,(H,31,34,38)(H,30,32,33,39)/t20-,21+/m1/s1.
What are the key properties of (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?
(1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 586.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[2-[(3S,4R)-4-fluoro-3-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).