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5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide

C22H27ClN2O2S — CID 158525759

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Cc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H27ClN2O2S/c1-3-4-18(24-22(27)20-7-8-21(23)28-20)19(26)14-15-5-6-16-9-11-25(2)12-10-17(16)13-15/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyHMTMKIHSYWUQLY-GOSISDBHSA-N
MW418.99 g/mol
LogP4.14
Rot. Bonds7

About 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide (PubChem CID 158525759) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
PubChem CID158525759
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Cc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H27ClN2O2S/c1-3-4-18(24-22(27)20-7-8-21(23)28-20)19(26)14-15-5-6-16-9-11-25(2)12-10-17(16)13-15/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyHMTMKIHSYWUQLY-GOSISDBHSA-N
XLogP4.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide (CID 158525759) is 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide is CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Cc1ccc2c(c1)CCN(C)CC2.
What is the InChIKey of 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide?
The InChIKey is HMTMKIHSYWUQLY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-3-4-18(24-22(27)20-7-8-21(23)28-20)19(26)14-15-5-6-16-9-11-25(2)12-10-17(16)13-15/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H,24,27)/t18-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide has a molecular weight of 418.99 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 158525759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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