N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

C26H37FN4O2S — CID 138670387

IUPACN-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)F)nc4CC3)CC2)s1
InChIInChI=1S/C26H37FN4O2S/c1-18(27)17-33-26-8-5-21-10-13-31(14-11-24(21)30-26)12-9-20-3-6-22(7-4-20)29-25(32)15-23-16-28-19(2)34-23/h5,8,16,18,20,22H,3-4,6-7,9-15,17H2,1-2H3,(H,29,32)
InChIKeyKKQCHXVFAAYWMK-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.29
Rot. Bonds9

About N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (PubChem CID 138670387) has the molecular formula C26H37FN4O2S and a molecular weight of 488.67 g/mol. Its IUPAC name is N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
PubChem CID138670387
Molecular FormulaC26H37FN4O2S
Molecular Weight488.67 g/mol
Exact Mass488.26
IUPAC NameN-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)F)nc4CC3)CC2)s1
InChIInChI=1S/C26H37FN4O2S/c1-18(27)17-33-26-8-5-21-10-13-31(14-11-24(21)30-26)12-9-20-3-6-22(7-4-20)29-25(32)15-23-16-28-19(2)34-23/h5,8,16,18,20,22H,3-4,6-7,9-15,17H2,1-2H3,(H,29,32)
InChIKeyKKQCHXVFAAYWMK-UHFFFAOYSA-N
XLogP4.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (CID 138670387) is N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is Cc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)F)nc4CC3)CC2)s1.
What is the InChIKey of N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The InChIKey is KKQCHXVFAAYWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O2S/c1-18(27)17-33-26-8-5-21-10-13-31(14-11-24(21)30-26)12-9-20-3-6-22(7-4-20)29-25(32)15-23-16-28-19(2)34-23/h5,8,16,18,20,22H,3-4,6-7,9-15,17H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide has a molecular weight of 488.67 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 138670387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).