ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C17H26N2O3S2 — CID 11905360

IUPACethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)n1
InChIInChI=1S/C17H26N2O3S2/c1-4-22-16(21)8-13-9-23-17(18-13)24-10-15(20)19-14-7-5-6-11(2)12(14)3/h9,11-12,14H,4-8,10H2,1-3H3,(H,19,20)/t11-,12+,14+/m1/s1
InChIKeyBKLQMZNGKLOXNP-DYEKYZERSA-N
MW370.54 g/mol
LogP3.28
Rot. Bonds7

About ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 11905360) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID11905360
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC Nameethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)n1
InChIInChI=1S/C17H26N2O3S2/c1-4-22-16(21)8-13-9-23-17(18-13)24-10-15(20)19-14-7-5-6-11(2)12(14)3/h9,11-12,14H,4-8,10H2,1-3H3,(H,19,20)/t11-,12+,14+/m1/s1
InChIKeyBKLQMZNGKLOXNP-DYEKYZERSA-N
XLogP3.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 7499903
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581482
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7474484
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 11906405
ethyl 2-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2453711
ethyl 2-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581459
ethyl 2-[2-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8014346
ethyl 2-(2-cyclobutyl-1,3-thiazol-4-yl)acetate
CID 80573343
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 4832445
methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135754027
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 73140562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 11905360) is ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)n1.
What is the InChIKey of ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is BKLQMZNGKLOXNP-DYEKYZERSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-4-22-16(21)8-13-9-23-17(18-13)24-10-15(20)19-14-7-5-6-11(2)12(14)3/h9,11-12,14H,4-8,10H2,1-3H3,(H,19,20)/t11-,12+,14+/m1/s1.
What are the key properties of ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 370.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 11905360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).