methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate

C18H32N2O5S — CID 100652531

IUPACmethyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate
SMILESCOC(=O)CC1(NCC(=O)N(C)C2CCC(C)CC2)CCS(=O)(=O)CC1
InChIInChI=1S/C18H32N2O5S/c1-14-4-6-15(7-5-14)20(2)16(21)13-19-18(12-17(22)25-3)8-10-26(23,24)11-9-18/h14-15,19H,4-13H2,1-3H3
InChIKeyAWGDNDVQULQCLR-UHFFFAOYSA-N
MW388.53 g/mol
LogP1.12
Rot. Bonds6

About methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate

methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate (PubChem CID 100652531) has the molecular formula C18H32N2O5S and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate
PubChem CID100652531
Molecular FormulaC18H32N2O5S
Molecular Weight388.53 g/mol
Exact Mass388.20
IUPAC Namemethyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate
SMILESCOC(=O)CC1(NCC(=O)N(C)C2CCC(C)CC2)CCS(=O)(=O)CC1
InChIInChI=1S/C18H32N2O5S/c1-14-4-6-15(7-5-14)20(2)16(21)13-19-18(12-17(22)25-3)8-10-26(23,24)11-9-18/h14-15,19H,4-13H2,1-3H3
InChIKeyAWGDNDVQULQCLR-UHFFFAOYSA-N
XLogP1.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate with MolForge

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Related Compounds

N-cyclopropyl-N-methyl-2-[(4-methylcyclohexyl)methylamino]acetamide
CID 55173315
2-(cyclopropylmethylamino)-N-methyl-N-(4-methylcyclohexyl)acetamide;hydrochloride
CID 119689921
N-cyclopropyl-N-methyl-2-[(1-methylcyclopentyl)amino]acetamide
CID 61488914
N-methyl-N-(4-methylcyclohexyl)-3-oxobutanamide
CID 18073230
methyl 2-[1-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776041
methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate
CID 75356327
methyl 2-(4-hydroxy-1,1-dioxothiepan-4-yl)acetate
CID 115041474
methyl 2-[[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-propylamino]acetate
CID 62011161
2-iodo-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 64786622
methyl 2-[cyclopentyl-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 80710059
ethyl 2-[1-(ethylamino)-4-methylcyclohexyl]acetate
CID 65233937
3-chloro-N-methyl-N-(4-methylcyclohexyl)propanamide
CID 43346623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate?
The IUPAC name of methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate (CID 100652531) is methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate?
The canonical SMILES for methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate is COC(=O)CC1(NCC(=O)N(C)C2CCC(C)CC2)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate?
The InChIKey is AWGDNDVQULQCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5S/c1-14-4-6-15(7-5-14)20(2)16(21)13-19-18(12-17(22)25-3)8-10-26(23,24)11-9-18/h14-15,19H,4-13H2,1-3H3.
What are the key properties of methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate?
methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate has a molecular weight of 388.53 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]-1,1-dioxothian-4-yl]acetate is sourced from PubChem (CID 100652531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).