(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide

C21H26N2O4S — CID 24747469

IUPAC(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide
SMILESC=C1CCN(C(CC(C)C)C(=O)NCc2ccco2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H26N2O4S/c1-15(2)13-19(21(24)22-14-17-7-6-12-27-17)23-11-10-16(3)18-8-4-5-9-20(18)28(23,25)26/h4-9,12,15,19H,3,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeyWVQYFLFGWRBBIT-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.42
Rot. Bonds6

About (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide

(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide (PubChem CID 24747469) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide
PubChem CID24747469
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide
SMILESC=C1CCN(C(CC(C)C)C(=O)NCc2ccco2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H26N2O4S/c1-15(2)13-19(21(24)22-14-17-7-6-12-27-17)23-11-10-16(3)18-8-4-5-9-20(18)28(23,25)26/h4-9,12,15,19H,3,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeyWVQYFLFGWRBBIT-UHFFFAOYSA-N
XLogP3.42
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide with MolForge

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Related Compounds

(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 135925781
methyl N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 110351273
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-pyrrol-1-ylbutanamide
CID 42426854
(2S)-2-(2,2-dimethylpropanoylamino)-N-(furan-2-ylmethyl)-4-methylpentanamide
CID 110351223
N-(furan-2-ylmethyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)propanoylamino]benzamide
CID 86928259
N-(furan-2-ylmethyl)-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 34773300
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583031
(3-methylphenyl)methyl 3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)butanoate
CID 73229058
1-[(E)-2,3-dimethylbut-1-enyl]-3-(furan-2-ylmethyl)urea
CID 108914673
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(2-methylpropanoylamino)butanamide
CID 110349165
N-(furan-2-ylmethyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947979

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide (CID 24747469) is (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide is C=C1CCN(C(CC(C)C)C(=O)NCc2ccco2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide?
The InChIKey is WVQYFLFGWRBBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15(2)13-19(21(24)22-14-17-7-6-12-27-17)23-11-10-16(3)18-8-4-5-9-20(18)28(23,25)26/h4-9,12,15,19H,3,10-11,13-14H2,1-2H3,(H,22,24).
What are the key properties of (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide?
(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide has a molecular weight of 402.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-2-yl)pentanamide is sourced from PubChem (CID 24747469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).