N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C24H29N5O2S2 — CID 166592682

IUPACN-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCN=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1sc(NC(C)=O)nc1C
InChIInChI=1S/C24H29N5O2S2/c1-17-23(32-24(27-17)28-18(2)30)33(31,25-3)26-15-8-16-29-21-11-6-4-9-19(21)13-14-20-10-5-7-12-22(20)29/h4-7,9-12H,8,13-16H2,1-3H3,(H,25,26,31)(H,27,28,30)
InChIKeyLWTULPCGSQDBCS-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.70
Rot. Bonds7

About N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 166592682) has the molecular formula C24H29N5O2S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID166592682
Molecular FormulaC24H29N5O2S2
Molecular Weight483.66 g/mol
Exact Mass483.18
IUPAC NameN-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCN=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1sc(NC(C)=O)nc1C
InChIInChI=1S/C24H29N5O2S2/c1-17-23(32-24(27-17)28-18(2)30)33(31,25-3)26-15-8-16-29-21-11-6-4-9-19(21)13-14-20-10-5-7-12-22(20)29/h4-7,9-12H,8,13-16H2,1-3H3,(H,25,26,31)(H,27,28,30)
InChIKeyLWTULPCGSQDBCS-UHFFFAOYSA-N
XLogP4.70
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 166592682) is N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is CN=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1sc(NC(C)=O)nc1C.
What is the InChIKey of N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is LWTULPCGSQDBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S2/c1-17-23(32-24(27-17)28-18(2)30)33(31,25-3)26-15-8-16-29-21-11-6-4-9-19(21)13-14-20-10-5-7-12-22(20)29/h4-7,9-12H,8,13-16H2,1-3H3,(H,25,26,31)(H,27,28,30).
What are the key properties of N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 483.66 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[S-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]-N-methylsulfonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 166592682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).