(3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate

C20H22N2O5S — CID 86953772

IUPAC(3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCc1c(COC(=O)c2csc(CNC(=O)OC(C)(C)C)n2)oc2ccccc12
InChIInChI=1S/C20H22N2O5S/c1-12-13-7-5-6-8-15(13)26-16(12)10-25-18(23)14-11-28-17(22-14)9-21-19(24)27-20(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24)
InChIKeyHXBHMKYUJHJGHC-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.58
Rot. Bonds5

About (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate

(3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 86953772) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID86953772
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCc1c(COC(=O)c2csc(CNC(=O)OC(C)(C)C)n2)oc2ccccc12
InChIInChI=1S/C20H22N2O5S/c1-12-13-7-5-6-8-15(13)26-16(12)10-25-18(23)14-11-28-17(22-14)9-21-19(24)27-20(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24)
InChIKeyHXBHMKYUJHJGHC-UHFFFAOYSA-N
XLogP4.58
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111603829
tert-butyl N-[3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]propyl]carbamate
CID 113261110
tert-butyl N-[[4-[(2-methoxyphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 67304205
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate
CID 164866599
ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 120596964
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
ethyl 2-[[(2-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 19864880
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
2-amino-2-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pentanamide
CID 119789592
N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 70734151
2-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 83620719

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate (CID 86953772) is (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate is Cc1c(COC(=O)c2csc(CNC(=O)OC(C)(C)C)n2)oc2ccccc12.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HXBHMKYUJHJGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-12-13-7-5-6-8-15(13)26-16(12)10-25-18(23)14-11-28-17(22-14)9-21-19(24)27-20(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,21,24).
What are the key properties of (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate?
(3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl)methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86953772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).