(3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C27H30N2O5S — CID 25307318

IUPAC(3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H](C(=O)NCc1ccccc1)c1cccs1
InChIInChI=1S/C27H30N2O5S/c1-2-32-16-9-15-29(27(31)23-19-33-21-12-6-7-13-22(21)34-23)25(24-14-8-17-35-24)26(30)28-18-20-10-4-3-5-11-20/h3-8,10-14,17,23,25H,2,9,15-16,18-19H2,1H3,(H,28,30)/t23-,25+/m0/s1
InChIKeyIVPOTCDYDRMZAZ-UKILVPOCSA-N
MW494.61 g/mol
LogP4.20
Rot. Bonds11

About (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 25307318) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID25307318
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name(3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H](C(=O)NCc1ccccc1)c1cccs1
InChIInChI=1S/C27H30N2O5S/c1-2-32-16-9-15-29(27(31)23-19-33-21-12-6-7-13-22(21)34-23)25(24-14-8-17-35-24)26(30)28-18-20-10-4-3-5-11-20/h3-8,10-14,17,23,25H,2,9,15-16,18-19H2,1H3,(H,28,30)/t23-,25+/m0/s1
InChIKeyIVPOTCDYDRMZAZ-UKILVPOCSA-N
XLogP4.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40629140
(3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 98097307
(3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150932
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150935
(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
(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
(3S)-N-[(1R)-2-(furan-2-ylmethylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1448641
(3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144330
(3S)-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307046
N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121085294
(3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150886

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 25307318) is (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H](C(=O)NCc1ccccc1)c1cccs1.
What is the InChIKey of (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IVPOTCDYDRMZAZ-UKILVPOCSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-2-32-16-9-15-29(27(31)23-19-33-21-12-6-7-13-22(21)34-23)25(24-14-8-17-35-24)26(30)28-18-20-10-4-3-5-11-20/h3-8,10-14,17,23,25H,2,9,15-16,18-19H2,1H3,(H,28,30)/t23-,25+/m0/s1.
What are the key properties of (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-ethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 25307318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).