N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide

C22H29F2N5OS — CID 156735029

IUPACN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC2)C1
InChIInChI=1S/C22H29F2N5OS/c1-15-4-2-8-29(14-15)17-5-3-7-28(9-6-17)22-27-13-20(31-22)21(30)26-12-19-18(24)10-16(23)11-25-19/h10-11,13,15,17H,2-9,12,14H2,1H3,(H,26,30)/t15-,17?/m1/s1
InChIKeyGTHWOCNZGDQEGI-LDCVWXEPSA-N
MW449.57 g/mol
LogP3.84
Rot. Bonds5

About N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156735029) has the molecular formula C22H29F2N5OS and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156735029
Molecular FormulaC22H29F2N5OS
Molecular Weight449.57 g/mol
Exact Mass449.21
IUPAC NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC2)C1
InChIInChI=1S/C22H29F2N5OS/c1-15-4-2-8-29(14-15)17-5-3-7-28(9-6-17)22-27-13-20(31-22)21(30)26-12-19-18(24)10-16(23)11-25-19/h10-11,13,15,17H,2-9,12,14H2,1H3,(H,26,30)/t15-,17?/m1/s1
InChIKeyGTHWOCNZGDQEGI-LDCVWXEPSA-N
XLogP3.84
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide (CID 156735029) is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide is C[C@@H]1CCCN(C2CCCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC2)C1.
What is the InChIKey of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is GTHWOCNZGDQEGI-LDCVWXEPSA-N. The full InChI is InChI=1S/C22H29F2N5OS/c1-15-4-2-8-29(14-15)17-5-3-7-28(9-6-17)22-27-13-20(31-22)21(30)26-12-19-18(24)10-16(23)11-25-19/h10-11,13,15,17H,2-9,12,14H2,1H3,(H,26,30)/t15-,17?/m1/s1.
What are the key properties of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide?
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]azepan-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).