N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide

C21H27N3O3S — CID 49005878

IUPACN-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)Nc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C21H27N3O3S/c1-15(2)19(23-20(25)18-7-4-10-27-18)21(26)22-17-6-3-5-16(13-17)14-24-8-11-28-12-9-24/h3-7,10,13,15,19H,8-9,11-12,14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyODNJLBYIGQHAJC-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.22
Rot. Bonds7

About N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide

N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide (PubChem CID 49005878) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide
PubChem CID49005878
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)Nc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C21H27N3O3S/c1-15(2)19(23-20(25)18-7-4-10-27-18)21(26)22-17-6-3-5-16(13-17)14-24-8-11-28-12-9-24/h3-7,10,13,15,19H,8-9,11-12,14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyODNJLBYIGQHAJC-UHFFFAOYSA-N
XLogP3.22
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-[(dimethylamino)methyl]anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 86931910
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
2-propan-2-ylsulfonyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 49005209
2-methoxyethyl N-[3-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]phenyl]carbamate
CID 47740738
2-fluoro-N-[3-methyl-1-oxo-1-[3-(piperidin-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55654631
N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138688
N-[1-oxo-1-[4-(2-thiomorpholin-4-ylethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 49058408
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42908988
N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 134016359
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
N-[(2S)-1-[3-(tert-butylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9371831
1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768192

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide (CID 49005878) is N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide is CC(C)C(NC(=O)c1ccco1)C(=O)Nc1cccc(CN2CCSCC2)c1.
What is the InChIKey of N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide?
The InChIKey is ODNJLBYIGQHAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15(2)19(23-20(25)18-7-4-10-27-18)21(26)22-17-6-3-5-16(13-17)14-24-8-11-28-12-9-24/h3-7,10,13,15,19H,8-9,11-12,14H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide?
N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[3-(thiomorpholin-4-ylmethyl)anilino]butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 49005878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).