N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide

C29H34N4OS — CID 11712837

IUPACN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1nc2ccc(CC(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)cc2s1
InChIInChI=1S/C29H34N4OS/c1-20-31-27-9-5-22(17-28(27)35-20)18-29(34)32-26-7-3-21(4-8-26)10-13-33-14-11-24-6-2-23(19-30)16-25(24)12-15-33/h2,5-6,9,16-17,21,26H,3-4,7-8,10-15,18H2,1H3,(H,32,34)
InChIKeyNXDLVCGNKFYKJI-UHFFFAOYSA-N
MW486.69 g/mol
LogP5.18
Rot. Bonds6

About N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide

N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 11712837) has the molecular formula C29H34N4OS and a molecular weight of 486.69 g/mol. Its IUPAC name is N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide
PubChem CID11712837
Molecular FormulaC29H34N4OS
Molecular Weight486.69 g/mol
Exact Mass486.25
IUPAC NameN-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide
SMILESCc1nc2ccc(CC(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)cc2s1
InChIInChI=1S/C29H34N4OS/c1-20-31-27-9-5-22(17-28(27)35-20)18-29(34)32-26-7-3-21(4-8-26)10-13-33-14-11-24-6-2-23(19-30)16-25(24)12-15-33/h2,5-6,9,16-17,21,26H,3-4,7-8,10-15,18H2,1H3,(H,32,34)
InChIKeyNXDLVCGNKFYKJI-UHFFFAOYSA-N
XLogP5.18
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide (CID 11712837) is N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide is Cc1nc2ccc(CC(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5CC4)CC3)cc2s1.
What is the InChIKey of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is NXDLVCGNKFYKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4OS/c1-20-31-27-9-5-22(17-28(27)35-20)18-29(34)32-26-7-3-21(4-8-26)10-13-33-14-11-24-6-2-23(19-30)16-25(24)12-15-33/h2,5-6,9,16-17,21,26H,3-4,7-8,10-15,18H2,1H3,(H,32,34).
What are the key properties of N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide?
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 486.69 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 11712837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).