N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide

C18H27NOS — CID 4193377

IUPACN-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccccc1CSCCC(=O)NC1CCCCCC1
InChIInChI=1S/C18H27NOS/c1-15-8-6-7-9-16(15)14-21-13-12-18(20)19-17-10-4-2-3-5-11-17/h6-9,17H,2-5,10-14H2,1H3,(H,19,20)
InChIKeyVZICBBSMYSQLHK-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.46
Rot. Bonds6

About N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide

N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide (PubChem CID 4193377) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
PubChem CID4193377
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
SMILESCc1ccccc1CSCCC(=O)NC1CCCCCC1
InChIInChI=1S/C18H27NOS/c1-15-8-6-7-9-16(15)14-21-13-12-18(20)19-17-10-4-2-3-5-11-17/h6-9,17H,2-5,10-14H2,1H3,(H,19,20)
InChIKeyVZICBBSMYSQLHK-UHFFFAOYSA-N
XLogP4.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylphenyl)methylsulfanyl]-N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]acetamide
CID 118782853
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534017
N-cyclopentyl-5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 4207390
3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide
CID 4219380
N-[3-(cycloheptylamino)-3-oxopropyl]-2-methylbenzamide
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3-(2-methylphenyl)-N-(4-oxocyclohexyl)propanamide
CID 62365696
N-cyclohexyl-2-[(2-methylphenyl)methylamino]propanamide
CID 60647843
N-cyclohexyl-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613191
(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571629
N-cyclopentyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16908989
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-cyclohexylpropanamide
CID 78850861
N-cyclohexyl-N'-(2-methylphenyl)propanediamide
CID 108942579

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide?
The IUPAC name of N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide (CID 4193377) is N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide is Cc1ccccc1CSCCC(=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide?
The InChIKey is VZICBBSMYSQLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-15-8-6-7-9-16(15)14-21-13-12-18(20)19-17-10-4-2-3-5-11-17/h6-9,17H,2-5,10-14H2,1H3,(H,19,20).
What are the key properties of N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide?
N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide has a molecular weight of 305.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 4193377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).