N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide

C22H29F2N5O2S — CID 156735052

IUPACN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCOCC1CCCN(C2CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC2)C1
InChIInChI=1S/C22H29F2N5O2S/c1-31-14-15-3-2-6-29(13-15)17-4-7-28(8-5-17)22-27-12-20(32-22)21(30)26-11-19-18(24)9-16(23)10-25-19/h9-10,12,15,17H,2-8,11,13-14H2,1H3,(H,26,30)
InChIKeyZGHRVPCMUPGYQM-UHFFFAOYSA-N
MW465.57 g/mol
LogP3.07
Rot. Bonds7

About N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156735052) has the molecular formula C22H29F2N5O2S and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156735052
Molecular FormulaC22H29F2N5O2S
Molecular Weight465.57 g/mol
Exact Mass465.20
IUPAC NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCOCC1CCCN(C2CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC2)C1
InChIInChI=1S/C22H29F2N5O2S/c1-31-14-15-3-2-6-29(13-15)17-4-7-28(8-5-17)22-27-12-20(32-22)21(30)26-11-19-18(24)9-16(23)10-25-19/h9-10,12,15,17H,2-8,11,13-14H2,1H3,(H,26,30)
InChIKeyZGHRVPCMUPGYQM-UHFFFAOYSA-N
XLogP3.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 156735052) is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is COCC1CCCN(C2CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC2)C1.
What is the InChIKey of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZGHRVPCMUPGYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O2S/c1-31-14-15-3-2-6-29(13-15)17-4-7-28(8-5-17)22-27-12-20(32-22)21(30)26-11-19-18(24)9-16(23)10-25-19/h9-10,12,15,17H,2-8,11,13-14H2,1H3,(H,26,30).
What are the key properties of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).