methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate

C15H25ClN2O2S — CID 107870637

IUPACmethyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CCC(C)C)CCC(C)C)nc1Cl
InChIInChI=1S/C15H25ClN2O2S/c1-10(2)6-8-18(9-7-11(3)4)15-17-13(16)12(21-15)14(19)20-5/h10-11H,6-9H2,1-5H3
InChIKeyVIFQISJACFJAJC-UHFFFAOYSA-N
MW332.90 g/mol
LogP4.48
Rot. Bonds8

About methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate

methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate (PubChem CID 107870637) has the molecular formula C15H25ClN2O2S and a molecular weight of 332.90 g/mol. Its IUPAC name is methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
PubChem CID107870637
Molecular FormulaC15H25ClN2O2S
Molecular Weight332.90 g/mol
Exact Mass332.13
IUPAC Namemethyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CCC(C)C)CCC(C)C)nc1Cl
InChIInChI=1S/C15H25ClN2O2S/c1-10(2)6-8-18(9-7-11(3)4)15-17-13(16)12(21-15)14(19)20-5/h10-11H,6-9H2,1-5H3
InChIKeyVIFQISJACFJAJC-UHFFFAOYSA-N
XLogP4.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 78974481
methyl 2-[bis(cyanomethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 60823083
methyl 4-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]-1,3-thiazole-5-carboxylate
CID 80707719
methyl 4-chloro-2-[methyl(propyl)amino]-1,3-thiazole-5-carboxylate
CID 60845621
methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 55000172
methyl 4-chloro-2-[methyl(pentan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 60843891
methyl 4-chloro-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-1,3-thiazole-5-carboxylate
CID 61450412
methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
CID 107817531
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]-1,3-thiazole-5-carboxylate
CID 61450285
methyl 4-chloro-2-(4-ethyl-N-methylanilino)-1,3-thiazole-5-carboxylate
CID 62003650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate (CID 107870637) is methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(CCC(C)C)CCC(C)C)nc1Cl.
What is the InChIKey of methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
The InChIKey is VIFQISJACFJAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O2S/c1-10(2)6-8-18(9-7-11(3)4)15-17-13(16)12(21-15)14(19)20-5/h10-11H,6-9H2,1-5H3.
What are the key properties of methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate?
methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate has a molecular weight of 332.90 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 107870637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).