[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C22H24N2O6S — CID 32738915

IUPAC[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2csc(-c3ccco3)n2)C(C)C)c1
InChIInChI=1S/C22H24N2O6S/c1-13(2)19(24-20(25)14-8-16(27-3)10-17(9-14)28-4)22(26)30-11-15-12-31-21(23-15)18-6-5-7-29-18/h5-10,12-13,19H,11H2,1-4H3,(H,24,25)/t19-/m0/s1
InChIKeyKVYXRQZPAIPVFM-IBGZPJMESA-N
MW444.51 g/mol
LogP3.92
Rot. Bonds9

About [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 32738915) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID32738915
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2csc(-c3ccco3)n2)C(C)C)c1
InChIInChI=1S/C22H24N2O6S/c1-13(2)19(24-20(25)14-8-16(27-3)10-17(9-14)28-4)22(26)30-11-15-12-31-21(23-15)18-6-5-7-29-18/h5-10,12-13,19H,11H2,1-4H3,(H,24,25)/t19-/m0/s1
InChIKeyKVYXRQZPAIPVFM-IBGZPJMESA-N
XLogP3.92
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 3-benzamidobutanoate
CID 55529422
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 18285399
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
(2R)-2-[[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 79009387
(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926629
1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51510328
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 42938587
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 4-methoxy-3-sulfamoylbenzoate
CID 32757862
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 32762869
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818773
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925735
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32738933

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 32738915) is [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2csc(-c3ccco3)n2)C(C)C)c1.
What is the InChIKey of [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is KVYXRQZPAIPVFM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-13(2)19(24-20(25)14-8-16(27-3)10-17(9-14)28-4)22(26)30-11-15-12-31-21(23-15)18-6-5-7-29-18/h5-10,12-13,19H,11H2,1-4H3,(H,24,25)/t19-/m0/s1.
What are the key properties of [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 444.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 32738915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).