ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate

C21H21FN2O5S — CID 123948335

IUPACethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN2O5S/c1-2-28-21(27)24-19(26)17-11-12-30-20(17)23-18(25)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16/h3-10,17,20H,2,11-12H2,1H3,(H,23,25)(H,24,26,27)
InChIKeyXQOAYGUMACTGHS-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.70
Rot. Bonds6

About ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate

ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate (PubChem CID 123948335) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate
PubChem CID123948335
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Nameethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)C1CCSC1NC(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN2O5S/c1-2-28-21(27)24-19(26)17-11-12-30-20(17)23-18(25)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16/h3-10,17,20H,2,11-12H2,1H3,(H,23,25)(H,24,26,27)
InChIKeyXQOAYGUMACTGHS-UHFFFAOYSA-N
XLogP3.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[2-(2,3-dihydro-1H-benzotriazole-5-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123616807
ethyl N-[2-[(5-acetyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123393841
ethyl N-[2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)prop-2-enoylamino]thiolane-3-carbonyl]carbamate
CID 123986344
ethyl N-[2-[[2-(difluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]amino]thiolane-3-carbonyl]carbamate
CID 123976454
ethyl N-[2-[(5-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]thiolane-3-carbonyl]carbamate
CID 123238565
ethyl N-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123917363
propan-2-yl N-[2-(1,2,3,4-tetrahydroquinoxaline-6-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123376492
ethyl N-[2-[(6-methyl-2,3-dihydro-1H-indazole-3-carbonyl)amino]-5-[2-[[2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiolane-3-carbonyl]carbamoyloxy]ethyl]thiolane-3-carbonyl]carbamate
CID 123864570
ethyl N-[2-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123645276
2-(2-ethoxyethoxy)ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)thiolane-3-carbonyl]carbamate
CID 123249845
ethyl N-[2-[(4-fluorobenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7167124
4-(4-fluorophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383576

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate (CID 123948335) is ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate is CCOC(=O)NC(=O)C1CCSC1NC(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate?
The InChIKey is XQOAYGUMACTGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-2-28-21(27)24-19(26)17-11-12-30-20(17)23-18(25)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16/h3-10,17,20H,2,11-12H2,1H3,(H,23,25)(H,24,26,27).
What are the key properties of ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate?
ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate has a molecular weight of 432.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-(4-fluorophenoxy)benzoyl]amino]thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 123948335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).