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

C14H20ClN3O2S — CID 133320343

IUPACmethyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCN(C3CCCC3)C2)nc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-20-13(19)11-12(15)17-14(21-11)16-9-6-7-18(8-9)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyLKAHDYOEKMVRES-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.01
Rot. Bonds4

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

methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 133320343) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate
PubChem CID133320343
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Namemethyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC2CCN(C3CCCC3)C2)nc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-20-13(19)11-12(15)17-14(21-11)16-9-6-7-18(8-9)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyLKAHDYOEKMVRES-UHFFFAOYSA-N
XLogP3.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578
methyl 4-chloro-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 65470334
methyl 5-acetyl-2-[(1-cyclopropylpyrrolidin-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 106697270
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569901
methyl 4-chloro-2-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 133336131
methyl 4-chloro-2-[[2-(hydroxymethyl)cyclohexyl]amino]-1,3-thiazole-5-carboxylate
CID 103894556
methyl 4-chloro-2-[(3-ethylsulfinylcyclohexyl)amino]-1,3-thiazole-5-carboxylate
CID 133338018
methyl 4-chloro-2-[(2,2-dimethyloxan-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 113336621
methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate
CID 86814445
methyl 4-chloro-2-[(2,3-dimethylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 64921664
methyl 4-chloro-2-[(2-methylsulfanylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 103704048
4-chloro-2-(cyclobutylamino)-1,3-thiazole-5-carboxylic acid
CID 117258671

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate (CID 133320343) is methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC2CCN(C3CCCC3)C2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is LKAHDYOEKMVRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-20-13(19)11-12(15)17-14(21-11)16-9-6-7-18(8-9)10-4-2-3-5-10/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 329.85 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(1-cyclopentylpyrrolidin-3-yl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 133320343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).