ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine

C24H38F2N8O3S — CID 178147189

IUPACethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine
SMILESCC.CN1CCCCC1.COC(=O)Nc1ccnc(N2CCC(F)(F)C(N(C)C(=O)Nc3nccs3)C2)n1
InChIInChI=1S/C16H19F2N7O3S.C6H13N.C2H6/c1-24(14(26)23-13-20-6-8-29-13)10-9-25(7-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28-2;1-7-5-3-2-4-6-7;1-2/h3,5-6,8,10H,4,7,9H2,1-2H3,(H,20,23,26)(H,19,21,22,27);2-6H2,1H3;1-2H3
InChIKeyVDXNKPIVEAYBON-UHFFFAOYSA-N
MW556.68 g/mol
LogP4.62
Rot. Bonds4

About ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine

ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine (PubChem CID 178147189) has the molecular formula C24H38F2N8O3S and a molecular weight of 556.68 g/mol. Its IUPAC name is ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine.

Molecular Properties

Compound Nameethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine
PubChem CID178147189
Molecular FormulaC24H38F2N8O3S
Molecular Weight556.68 g/mol
Exact Mass556.28
IUPAC Nameethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine
SMILESCC.CN1CCCCC1.COC(=O)Nc1ccnc(N2CCC(F)(F)C(N(C)C(=O)Nc3nccs3)C2)n1
InChIInChI=1S/C16H19F2N7O3S.C6H13N.C2H6/c1-24(14(26)23-13-20-6-8-29-13)10-9-25(7-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28-2;1-7-5-3-2-4-6-7;1-2/h3,5-6,8,10H,4,7,9H2,1-2H3,(H,20,23,26)(H,19,21,22,27);2-6H2,1H3;1-2H3
InChIKeyVDXNKPIVEAYBON-UHFFFAOYSA-N
XLogP4.62
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine?
The IUPAC name of ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine (CID 178147189) is ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine.
What is the SMILES notation for ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine?
The canonical SMILES for ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine is CC.CN1CCCCC1.COC(=O)Nc1ccnc(N2CCC(F)(F)C(N(C)C(=O)Nc3nccs3)C2)n1.
What is the InChIKey of ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine?
The InChIKey is VDXNKPIVEAYBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N7O3S.C6H13N.C2H6/c1-24(14(26)23-13-20-6-8-29-13)10-9-25(7-4-16(10,17)18)12-19-5-3-11(21-12)22-15(27)28-2;1-7-5-3-2-4-6-7;1-2/h3,5-6,8,10H,4,7,9H2,1-2H3,(H,20,23,26)(H,19,21,22,27);2-6H2,1H3;1-2H3.
What are the key properties of ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine?
ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine has a molecular weight of 556.68 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[2-[4,4-difluoro-3-[methyl(1,3-thiazol-2-ylcarbamoyl)amino]piperidin-1-yl]pyrimidin-4-yl]carbamate;1-methylpiperidine is sourced from PubChem (CID 178147189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).