ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate

C20H28N2O5S2 — CID 4006128

IUPACethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C2CC2)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)n1
InChIInChI=1S/C20H28N2O5S2/c1-4-27-18(24)15-11-28-17(21-15)10-22(14-5-6-14)29(25,26)12-20-8-7-13(9-16(20)23)19(20,2)3/h11,13-14H,4-10,12H2,1-3H3
InChIKeyIEIQZWAAFAKELR-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.01
Rot. Bonds8

About ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4006128) has the molecular formula C20H28N2O5S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4006128
Molecular FormulaC20H28N2O5S2
Molecular Weight440.59 g/mol
Exact Mass440.14
IUPAC Nameethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CN(C2CC2)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)n1
InChIInChI=1S/C20H28N2O5S2/c1-4-27-18(24)15-11-28-17(21-15)10-22(14-5-6-14)29(25,26)12-20-8-7-13(9-16(20)23)19(20,2)3/h11,13-14H,4-10,12H2,1-3H3
InChIKeyIEIQZWAAFAKELR-UHFFFAOYSA-N
XLogP3.01
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[[cyclohexyl(methylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767655
ethyl 2-[[cyclopropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198379
2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5091198
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-dipropylmethanesulfonamide
CID 4628525
ethyl 2-[[cyclohexyl(quinolin-8-ylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3421026
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanesulfonamide
CID 164642997
ethyl 2-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7271046
ethyl 2-[[cyclopropyl-(4-phenylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3933971
ethyl 2-[[cyclopropyl-[(2,6-dimethylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198331
ethyl 2-[[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198335
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide
CID 23430819
ethyl 2-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 4006128) is ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CN(C2CC2)S(=O)(=O)CC23CCC(CC2=O)C3(C)C)n1.
What is the InChIKey of ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IEIQZWAAFAKELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S2/c1-4-27-18(24)15-11-28-17(21-15)10-22(14-5-6-14)29(25,26)12-20-8-7-13(9-16(20)23)19(20,2)3/h11,13-14H,4-10,12H2,1-3H3.
What are the key properties of ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4006128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).