N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide

C16H18ClN3O3S2 — CID 55851834

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide
SMILESCc1cc(OC(C)C(=O)Nc2nc(C)c(SCC(N)=O)s2)ccc1Cl
InChIInChI=1S/C16H18ClN3O3S2/c1-8-6-11(4-5-12(8)17)23-10(3)14(22)20-16-19-9(2)15(25-16)24-7-13(18)21/h4-6,10H,7H2,1-3H3,(H2,18,21)(H,19,20,22)
InChIKeyXDLRMBGGDNBYBL-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.40
Rot. Bonds7

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide (PubChem CID 55851834) has the molecular formula C16H18ClN3O3S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide
PubChem CID55851834
Molecular FormulaC16H18ClN3O3S2
Molecular Weight399.93 g/mol
Exact Mass399.05
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide
SMILESCc1cc(OC(C)C(=O)Nc2nc(C)c(SCC(N)=O)s2)ccc1Cl
InChIInChI=1S/C16H18ClN3O3S2/c1-8-6-11(4-5-12(8)17)23-10(3)14(22)20-16-19-9(2)15(25-16)24-7-13(18)21/h4-6,10H,7H2,1-3H3,(H2,18,21)(H,19,20,22)
InChIKeyXDLRMBGGDNBYBL-UHFFFAOYSA-N
XLogP3.40
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(2,4-dichlorophenoxy)propanamide
CID 55583774
2-(4-chloro-3-methylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2992863
(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 98845876
2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4699622
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-bromo-2-chlorobenzamide
CID 39023992
2-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 2996131
(2R)-2-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 7380218
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 87001779
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-5-chloro-2-methoxybenzamide
CID 39026069
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-[(2-chlorophenyl)methoxy]-3-methoxybenzamide
CID 39024155
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-6-methylpyridine-2-carboxamide
CID 38585979

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide (CID 55851834) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide is Cc1cc(OC(C)C(=O)Nc2nc(C)c(SCC(N)=O)s2)ccc1Cl.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide?
The InChIKey is XDLRMBGGDNBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2/c1-8-6-11(4-5-12(8)17)23-10(3)14(22)20-16-19-9(2)15(25-16)24-7-13(18)21/h4-6,10H,7H2,1-3H3,(H2,18,21)(H,19,20,22).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide has a molecular weight of 399.93 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-chloro-3-methylphenoxy)propanamide is sourced from PubChem (CID 55851834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).