methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate

C16H21N5O3S — CID 50972082

IUPACmethyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CN2CCCC2Cn2cccn2)nc1C
InChIInChI=1S/C16H21N5O3S/c1-11-14(15(23)24-2)25-16(18-11)19-13(22)10-20-7-3-5-12(20)9-21-8-4-6-17-21/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H,18,19,22)
InChIKeyBLOCYYFVGHWNQC-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.54
Rot. Bonds6

About methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 50972082) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID50972082
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Namemethyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CN2CCCC2Cn2cccn2)nc1C
InChIInChI=1S/C16H21N5O3S/c1-11-14(15(23)24-2)25-16(18-11)19-13(22)10-20-7-3-5-12(20)9-21-8-4-6-17-21/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H,18,19,22)
InChIKeyBLOCYYFVGHWNQC-UHFFFAOYSA-N
XLogP1.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 50972082) is methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CN2CCCC2Cn2cccn2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is BLOCYYFVGHWNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-11-14(15(23)24-2)25-16(18-11)19-13(22)10-20-7-3-5-12(20)9-21-8-4-6-17-21/h4,6,8,12H,3,5,7,9-10H2,1-2H3,(H,18,19,22).
What are the key properties of methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 50972082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).