methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate

C23H30N4O5S — CID 171829869

IUPACmethyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2ccc3c(c2)COC3)nsc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C23H30N4O5S/c1-30-22(28)19-20(32-13-16-6-7-17-14-31-15-18(17)12-16)26-33-21(19)25-23(29)24-8-2-3-9-27-10-4-5-11-27/h6-7,12H,2-5,8-11,13-15H2,1H3,(H2,24,25,29)
InChIKeyJLJQRNXJYXNBHS-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.54
Rot. Bonds10

About methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate

methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate (PubChem CID 171829869) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
PubChem CID171829869
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Namemethyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2ccc3c(c2)COC3)nsc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C23H30N4O5S/c1-30-22(28)19-20(32-13-16-6-7-17-14-31-15-18(17)12-16)26-33-21(19)25-23(29)24-8-2-3-9-27-10-4-5-11-27/h6-7,12H,2-5,8-11,13-15H2,1H3,(H2,24,25,29)
InChIKeyJLJQRNXJYXNBHS-UHFFFAOYSA-N
XLogP3.54
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
CID 171829700
methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829612
CID 123470642
CID 123470642
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171829613
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829923
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 87099042
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549827
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171830007

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate (CID 171829869) is methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2ccc3c(c2)COC3)nsc1NC(=O)NCCCCN1CCCC1.
What is the InChIKey of methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is JLJQRNXJYXNBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-30-22(28)19-20(32-13-16-6-7-17-14-31-15-18(17)12-16)26-33-21(19)25-23(29)24-8-2-3-9-27-10-4-5-11-27/h6-7,12H,2-5,8-11,13-15H2,1H3,(H2,24,25,29).
What are the key properties of methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate?
methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).