2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide

C16H18N2O3S2 — CID 91777318

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide
SMILESCSCc1nc(CCNC(=O)Cc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C16H18N2O3S2/c1-22-9-16-18-12(8-23-16)4-5-17-15(19)7-11-2-3-13-14(6-11)21-10-20-13/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,17,19)
InChIKeyAJEYTDINDCIXPG-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.64
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide (PubChem CID 91777318) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide
PubChem CID91777318
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide
SMILESCSCc1nc(CCNC(=O)Cc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C16H18N2O3S2/c1-22-9-16-18-12(8-23-16)4-5-17-15(19)7-11-2-3-13-14(6-11)21-10-20-13/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,17,19)
InChIKeyAJEYTDINDCIXPG-UHFFFAOYSA-N
XLogP2.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 72931092
3-(1,3-benzodioxol-5-yl)-N-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 110624932
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 110624728
3-(1,3-benzodioxol-5-yl)-N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]propanamide
CID 110426511
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetamide
CID 39968099
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110284922
N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110285051
2-(1,3-benzodioxol-5-yl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 91769312
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111188805
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide (CID 91777318) is 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide is CSCc1nc(CCNC(=O)Cc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide?
The InChIKey is AJEYTDINDCIXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-22-9-16-18-12(8-23-16)4-5-17-15(19)7-11-2-3-13-14(6-11)21-10-20-13/h2-3,6,8H,4-5,7,9-10H2,1H3,(H,17,19).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide has a molecular weight of 350.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 91777318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).