4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene

C26H38FN5O3S — CID 142843720

IUPAC4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene
SMILESCCCN1CCN(CC(=O)NCC(N)CC(C)C(=O)Nc2ccc(F)cc2)S1=O.Cc1ccccc1
InChIInChI=1S/C19H30FN5O3S.C7H8/c1-3-8-24-9-10-25(29(24)28)13-18(26)22-12-16(21)11-14(2)19(27)23-17-6-4-15(20)5-7-17;1-7-5-3-2-4-6-7/h4-7,14,16H,3,8-13,21H2,1-2H3,(H,22,26)(H,23,27);2-6H,1H3
InChIKeyIHSQJIUEJFJSAV-UHFFFAOYSA-N
MW519.69 g/mol
LogP2.84
Rot. Bonds10

About 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene

4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene (PubChem CID 142843720) has the molecular formula C26H38FN5O3S and a molecular weight of 519.69 g/mol. Its IUPAC name is 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene.

Molecular Properties

Compound Name4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene
PubChem CID142843720
Molecular FormulaC26H38FN5O3S
Molecular Weight519.69 g/mol
Exact Mass519.27
IUPAC Name4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene
SMILESCCCN1CCN(CC(=O)NCC(N)CC(C)C(=O)Nc2ccc(F)cc2)S1=O.Cc1ccccc1
InChIInChI=1S/C19H30FN5O3S.C7H8/c1-3-8-24-9-10-25(29(24)28)13-18(26)22-12-16(21)11-14(2)19(27)23-17-6-4-15(20)5-7-17;1-7-5-3-2-4-6-7/h4-7,14,16H,3,8-13,21H2,1-2H3,(H,22,26)(H,23,27);2-6H,1H3
InChIKeyIHSQJIUEJFJSAV-UHFFFAOYSA-N
XLogP2.84
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2R)-2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)propanoyl]amino]pentanamide
CID 142843613
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-6-formyl-4-methoxypyridine-2-carboxamide;2-ethyl-1-methylpiperidine;toluene
CID 142843600
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3,5-diethoxybenzamide
CID 142843469
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]-2-phenylacetamide
CID 8774242
(2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738223
5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene
CID 142843688
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine
CID 142843714
N-(4-fluorophenyl)-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 46397162
2,4-dimethyl-N-(4-methylphenyl)pentanamide
CID 170275837
(2R,4S,5S)-4-amino-5-[[(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738029

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene?
The IUPAC name of 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene (CID 142843720) is 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene.
What is the SMILES notation for 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene?
The canonical SMILES for 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene is CCCN1CCN(CC(=O)NCC(N)CC(C)C(=O)Nc2ccc(F)cc2)S1=O.Cc1ccccc1.
What is the InChIKey of 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene?
The InChIKey is IHSQJIUEJFJSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O3S.C7H8/c1-3-8-24-9-10-25(29(24)28)13-18(26)22-12-16(21)11-14(2)19(27)23-17-6-4-15(20)5-7-17;1-7-5-3-2-4-6-7/h4-7,14,16H,3,8-13,21H2,1-2H3,(H,22,26)(H,23,27);2-6H,1H3.
What are the key properties of 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene?
4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene has a molecular weight of 519.69 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene is sourced from PubChem (CID 142843720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).