(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide

C23H27N5O3S — CID 20589648

IUPAC(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)NN2CCSCC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H27N5O3S/c1-15-17-7-3-4-8-18(17)19-9-5-6-10-20(19)28(22(15)30)25-21(29)16(2)24-23(31)26-27-11-13-32-14-12-27/h3-10,15-16H,11-14H2,1-2H3,(H,25,29)(H2,24,26,31)/t15?,16-/m0/s1
InChIKeyWDJXEXXQLUYBOA-LYKKTTPLSA-N
MW453.57 g/mol
LogP2.49
Rot. Bonds4

About (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide

(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide (PubChem CID 20589648) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide
PubChem CID20589648
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide
SMILESCC1C(=O)N(NC(=O)[C@H](C)NC(=O)NN2CCSCC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H27N5O3S/c1-15-17-7-3-4-8-18(17)19-9-5-6-10-20(19)28(22(15)30)25-21(29)16(2)24-23(31)26-27-11-13-32-14-12-27/h3-10,15-16H,11-14H2,1-2H3,(H,25,29)(H2,24,26,31)/t15?,16-/m0/s1
InChIKeyWDJXEXXQLUYBOA-LYKKTTPLSA-N
XLogP2.49
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide?
The IUPAC name of (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide (CID 20589648) is (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide.
What is the SMILES notation for (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide?
The canonical SMILES for (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide is CC1C(=O)N(NC(=O)[C@H](C)NC(=O)NN2CCSCC2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide?
The InChIKey is WDJXEXXQLUYBOA-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15-17-7-3-4-8-18(17)19-9-5-6-10-20(19)28(22(15)30)25-21(29)16(2)24-23(31)26-27-11-13-32-14-12-27/h3-10,15-16H,11-14H2,1-2H3,(H,25,29)(H2,24,26,31)/t15?,16-/m0/s1.
What are the key properties of (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide?
(2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide has a molecular weight of 453.57 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(7-methyl-6-oxo-7H-benzo[d][1]benzazepin-5-yl)-2-(thiomorpholin-4-ylcarbamoylamino)propanamide is sourced from PubChem (CID 20589648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).