(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H28N2O5S — CID 1174370

IUPAC(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H28N2O5S/c29-25(27-18-8-2-1-3-9-18)24(23-13-7-15-34-23)28(16-19-10-6-14-31-19)26(30)22-17-32-20-11-4-5-12-21(20)33-22/h4-7,10-15,18,22,24H,1-3,8-9,16-17H2,(H,27,29)/t22-,24+/m1/s1
InChIKeyRMCCVCPSNVQWML-VWNXMTODSA-N
MW480.59 g/mol
LogP4.70
Rot. Bonds7

About (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174370) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1174370
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C26H28N2O5S/c29-25(27-18-8-2-1-3-9-18)24(23-13-7-15-34-23)28(16-19-10-6-14-31-19)26(30)22-17-32-20-11-4-5-12-21(20)33-22/h4-7,10-15,18,22,24H,1-3,8-9,16-17H2,(H,27,29)/t22-,24+/m1/s1
InChIKeyRMCCVCPSNVQWML-VWNXMTODSA-N
XLogP4.70
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188472
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174161
methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate
CID 1174477
(3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144334
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188407
(3S)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25303121
(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40629140
(3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174426
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188438
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174424
N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188462
N-[2-[[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 3211419

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174370) is (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)[C@H](c1cccs1)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RMCCVCPSNVQWML-VWNXMTODSA-N. The full InChI is InChI=1S/C26H28N2O5S/c29-25(27-18-8-2-1-3-9-18)24(23-13-7-15-34-23)28(16-19-10-6-14-31-19)26(30)22-17-32-20-11-4-5-12-21(20)33-22/h4-7,10-15,18,22,24H,1-3,8-9,16-17H2,(H,27,29)/t22-,24+/m1/s1.
What are the key properties of (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).