N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C16H20N2O3S2 — CID 4755097

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(C)cs2)cc1OC
InChIInChI=1S/C16H20N2O3S2/c1-11-9-22-16(18-11)23-10-15(19)17-7-6-12-4-5-13(20-2)14(8-12)21-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,19)
InChIKeyXBDKUUCHVXAELU-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.92
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 4755097) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID4755097
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(C)cs2)cc1OC
InChIInChI=1S/C16H20N2O3S2/c1-11-9-22-16(18-11)23-10-15(19)17-7-6-12-4-5-13(20-2)14(8-12)21-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,19)
InChIKeyXBDKUUCHVXAELU-UHFFFAOYSA-N
XLogP2.92
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2098654
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3878872
3-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-N-hydroxypropanamide
CID 149016806
1-[4-(1-Amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 46944085
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2,5-dihydro-1H-pyrrol-3-ol
CID 135442397
2-(3,4-dimethoxyphenyl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide
CID 2738559
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532900
2-(3,4-dimethoxyphenyl)-N-{2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl}acetamide
CID 7518532
N-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-(3-methoxyphenyl)methyl]acetamide
CID 46948040
N-[(4-methoxyphenyl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2533042
N-{2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 7119218
1-[4-[Amino(cyclohexyl)methyl]-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 49786504

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 4755097) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc(C)cs2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is XBDKUUCHVXAELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-11-9-22-16(18-11)23-10-15(19)17-7-6-12-4-5-13(20-2)14(8-12)21-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,19).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 352.48 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4755097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).