methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate

C13H22N2O4S2 — CID 5149610

IUPACmethyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCS(=O)(=O)N(CCC)Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C13H22N2O4S2/c1-4-6-8-21(17,18)15(7-5-2)9-12-14-11(10-20-12)13(16)19-3/h10H,4-9H2,1-3H3
InChIKeyMHSYDTIBRYSABU-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.27
Rot. Bonds9

About methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 5149610) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID5149610
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCS(=O)(=O)N(CCC)Cc1nc(C(=O)OC)cs1
InChIInChI=1S/C13H22N2O4S2/c1-4-6-8-21(17,18)15(7-5-2)9-12-14-11(10-20-12)13(16)19-3/h10H,4-9H2,1-3H3
InChIKeyMHSYDTIBRYSABU-UHFFFAOYSA-N
XLogP2.27
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[butylsulfonyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765779
methyl 2-[[hexanoyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5133058
methyl 2-[[hexanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3888215
methyl 2-[[ethylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766911
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757
methyl 2-[[butanoyl(3-methylbutyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3625106
methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766747
methyl 2-[[tert-butylcarbamoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42766914
ethyl 2-[[(4-methylphenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 42767658
methyl 2-[[(3,5-dichlorobenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1197592
ethyl 2-[[2-methoxyethyl(pentanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3892868
ethyl 2-[[pentanoyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4046242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 5149610) is methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCS(=O)(=O)N(CCC)Cc1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MHSYDTIBRYSABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-4-6-8-21(17,18)15(7-5-2)9-12-14-11(10-20-12)13(16)19-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[butylsulfonyl(propyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5149610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).