N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C16H19ClN2OS2 — CID 42953335

IUPACN-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)NC(C)c2cccc(Cl)c2)cs1
InChIInChI=1S/C16H19ClN2OS2/c1-11(13-4-3-5-14(17)8-13)18-16(20)6-7-21-9-15-10-22-12(2)19-15/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,20)
InChIKeyRDMPZVJQQBMWTP-UHFFFAOYSA-N
MW354.93 g/mol
LogP4.61
Rot. Bonds7

About N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 42953335) has the molecular formula C16H19ClN2OS2 and a molecular weight of 354.93 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID42953335
Molecular FormulaC16H19ClN2OS2
Molecular Weight354.93 g/mol
Exact Mass354.06
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)NC(C)c2cccc(Cl)c2)cs1
InChIInChI=1S/C16H19ClN2OS2/c1-11(13-4-3-5-14(17)8-13)18-16(20)6-7-21-9-15-10-22-12(2)19-15/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,20)
InChIKeyRDMPZVJQQBMWTP-UHFFFAOYSA-N
XLogP4.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 47097501
3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
CID 42889731
1-(3-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 43183544
N-(4-chlorophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16909032
(2R)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 79010693
N-[(2S)-6-methylheptan-2-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 94069818
N-(3-acetamidophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 16909116
(2S)-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]hexanoic acid
CID 107144606
2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 79440259
6-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-methylhexanamide
CID 81371649
4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 62478952
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 42953335) is N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)NC(C)c2cccc(Cl)c2)cs1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is RDMPZVJQQBMWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS2/c1-11(13-4-3-5-14(17)8-13)18-16(20)6-7-21-9-15-10-22-12(2)19-15/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 354.93 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 42953335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).