N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide

C26H32F2N4O3S — CID 138670856

IUPACN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide
SMILESCc1nc2cccc(C(=O)NC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)c2o1
InChIInChI=1S/C26H32F2N4O3S/c1-16-29-20-5-3-4-19(23(20)35-16)24(33)30-18-8-6-17(7-9-18)10-12-32-13-11-22-21(14-32)31-25(36-22)34-15-26(2,27)28/h3-5,17-18H,6-15H2,1-2H3,(H,30,33)
InChIKeyVBMSWJDWCOKEGE-UHFFFAOYSA-N
MW518.63 g/mol
LogP5.36
Rot. Bonds8

About N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide

N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide (PubChem CID 138670856) has the molecular formula C26H32F2N4O3S and a molecular weight of 518.63 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide
PubChem CID138670856
Molecular FormulaC26H32F2N4O3S
Molecular Weight518.63 g/mol
Exact Mass518.22
IUPAC NameN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide
SMILESCc1nc2cccc(C(=O)NC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)c2o1
InChIInChI=1S/C26H32F2N4O3S/c1-16-29-20-5-3-4-19(23(20)35-16)24(33)30-18-8-6-17(7-9-18)10-12-32-13-11-22-21(14-32)31-25(36-22)34-15-26(2,27)28/h3-5,17-18H,6-15H2,1-2H3,(H,30,33)
InChIKeyVBMSWJDWCOKEGE-UHFFFAOYSA-N
XLogP5.36
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide (CID 138670856) is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide is Cc1nc2cccc(C(=O)NC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)c2o1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide?
The InChIKey is VBMSWJDWCOKEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O3S/c1-16-29-20-5-3-4-19(23(20)35-16)24(33)30-18-8-6-17(7-9-18)10-12-32-13-11-22-21(14-32)31-25(36-22)34-15-26(2,27)28/h3-5,17-18H,6-15H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide?
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide has a molecular weight of 518.63 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 138670856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).