2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide

C22H28N2O2S — CID 55749580

IUPAC2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CSCc2cccc(C)c2)c1
InChIInChI=1S/C22H28N2O2S/c1-4-17(3)22(26)24-20-10-6-8-18(12-20)13-23-21(25)15-27-14-19-9-5-7-16(2)11-19/h5-12,17H,4,13-15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyVAUJOMCLCGYPNM-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.53
Rot. Bonds9

About 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide

2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide (PubChem CID 55749580) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
PubChem CID55749580
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CSCc2cccc(C)c2)c1
InChIInChI=1S/C22H28N2O2S/c1-4-17(3)22(26)24-20-10-6-8-18(12-20)13-23-21(25)15-27-14-19-9-5-7-16(2)11-19/h5-12,17H,4,13-15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyVAUJOMCLCGYPNM-UHFFFAOYSA-N
XLogP4.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide
CID 55749581
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 34165656
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119716873
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
N-ethyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]benzamide
CID 26371180
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
CID 86976228
N-(4-hydroxy-2-methylpentyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 111447960
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide?
The IUPAC name of 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide (CID 55749580) is 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide is CCC(C)C(=O)Nc1cccc(CNC(=O)CSCc2cccc(C)c2)c1.
What is the InChIKey of 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide?
The InChIKey is VAUJOMCLCGYPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-4-17(3)22(26)24-20-10-6-8-18(12-20)13-23-21(25)15-27-14-19-9-5-7-16(2)11-19/h5-12,17H,4,13-15H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide?
2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide has a molecular weight of 384.55 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 55749580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).