1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

C26H38N4OS2 — CID 161179939

IUPAC1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCc1ncc(CC(=O)CC2CCC(CCN3CCc4nc(N5CCC5C)sc4CC3)CC2)s1
InChIInChI=1S/C26H38N4OS2/c1-18-7-14-30(18)26-28-24-9-12-29(13-10-25(24)33-26)11-8-20-3-5-21(6-4-20)15-22(31)16-23-17-27-19(2)32-23/h17-18,20-21H,3-16H2,1-2H3
InChIKeyUSHUMQNEQWKWER-UHFFFAOYSA-N
MW486.75 g/mol
LogP5.31
Rot. Bonds8

About 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (PubChem CID 161179939) has the molecular formula C26H38N4OS2 and a molecular weight of 486.75 g/mol. Its IUPAC name is 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
PubChem CID161179939
Molecular FormulaC26H38N4OS2
Molecular Weight486.75 g/mol
Exact Mass486.25
IUPAC Name1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCc1ncc(CC(=O)CC2CCC(CCN3CCc4nc(N5CCC5C)sc4CC3)CC2)s1
InChIInChI=1S/C26H38N4OS2/c1-18-7-14-30(18)26-28-24-9-12-29(13-10-25(24)33-26)11-8-20-3-5-21(6-4-20)15-22(31)16-23-17-27-19(2)32-23/h17-18,20-21H,3-16H2,1-2H3
InChIKeyUSHUMQNEQWKWER-UHFFFAOYSA-N
XLogP5.31
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (CID 161179939) is 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is Cc1ncc(CC(=O)CC2CCC(CCN3CCc4nc(N5CCC5C)sc4CC3)CC2)s1.
What is the InChIKey of 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The InChIKey is USHUMQNEQWKWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4OS2/c1-18-7-14-30(18)26-28-24-9-12-29(13-10-25(24)33-26)11-8-20-3-5-21(6-4-20)15-22(31)16-23-17-27-19(2)32-23/h17-18,20-21H,3-16H2,1-2H3.
What are the key properties of 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one has a molecular weight of 486.75 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is sourced from PubChem (CID 161179939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).