N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C20H30N2O3S — CID 4879446

IUPACN-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NC1CCCCCC1
InChIInChI=1S/C20H30N2O3S/c1-25-18-12-8-7-11-16(18)19(23)22-17(13-14-26-2)20(24)21-15-9-5-3-4-6-10-15/h7-8,11-12,15,17H,3-6,9-10,13-14H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyIKXZDAZMKADGSA-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.39
Rot. Bonds8

About N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 4879446) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID4879446
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NC1CCCCCC1
InChIInChI=1S/C20H30N2O3S/c1-25-18-12-8-7-11-16(18)19(23)22-17(13-14-26-2)20(24)21-15-9-5-3-4-6-10-15/h7-8,11-12,15,17H,3-6,9-10,13-14H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyIKXZDAZMKADGSA-UHFFFAOYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 4879446) is N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NC1CCCCCC1.
What is the InChIKey of N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is IKXZDAZMKADGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-25-18-12-8-7-11-16(18)19(23)22-17(13-14-26-2)20(24)21-15-9-5-3-4-6-10-15/h7-8,11-12,15,17H,3-6,9-10,13-14H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 378.54 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cycloheptylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 4879446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).