N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide

C16H21N3O3S — CID 78811549

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C16H21N3O3S/c1-10(14-9-11-5-3-4-6-13(11)22-14)18-15(20)12(7-8-23-2)19-16(17)21/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,20)(H3,17,19,21)
InChIKeyVZHXFMXJYTVTHS-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.40
Rot. Bonds7

About N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide

N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide (PubChem CID 78811549) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
PubChem CID78811549
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)NC(C)c1cc2ccccc2o1
InChIInChI=1S/C16H21N3O3S/c1-10(14-9-11-5-3-4-6-13(11)22-14)18-15(20)12(7-8-23-2)19-16(17)21/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,20)(H3,17,19,21)
InChIKeyVZHXFMXJYTVTHS-UHFFFAOYSA-N
XLogP2.40
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
CID 55335702
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 107568604
3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 64894336
2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide
CID 47098781
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
CID 42950327
(3S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(carbamoylamino)-3-phenylpropanamide
CID 26132466
2-(carbamoylamino)-N-[1-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 78772972
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]propanediamide
CID 94056544

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide (CID 78811549) is N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)NC(C)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide?
The InChIKey is VZHXFMXJYTVTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10(14-9-11-5-3-4-6-13(11)22-14)18-15(20)12(7-8-23-2)19-16(17)21/h3-6,9-10,12H,7-8H2,1-2H3,(H,18,20)(H3,17,19,21).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide?
N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide has a molecular weight of 335.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide is sourced from PubChem (CID 78811549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).