N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C21H29N3O3S2 — CID 24980946

IUPACN-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1cccs1)N(C)C
InChIInChI=1S/C21H29N3O3S2/c1-24(2)17(19-10-7-12-29-19)14-22-21(26)16(11-13-28-4)23-20(25)15-8-5-6-9-18(15)27-3/h5-10,12,16-17H,11,13-14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyAGQDDNGWZDVEGG-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.03
Rot. Bonds11

About N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 24980946) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID24980946
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC NameN-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1cccs1)N(C)C
InChIInChI=1S/C21H29N3O3S2/c1-24(2)17(19-10-7-12-29-19)14-22-21(26)16(11-13-28-4)23-20(25)15-8-5-6-9-18(15)27-3/h5-10,12,16-17H,11,13-14H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyAGQDDNGWZDVEGG-UHFFFAOYSA-N
XLogP3.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 24980946) is N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NCC(c1cccs1)N(C)C.
What is the InChIKey of N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is AGQDDNGWZDVEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-24(2)17(19-10-7-12-29-19)14-22-21(26)16(11-13-28-4)23-20(25)15-8-5-6-9-18(15)27-3/h5-10,12,16-17H,11,13-14H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 435.62 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 24980946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).