N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C27H40N4O2S — CID 144819854

IUPACN-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESC=CNCCCCC(Nc1ccc(CC(NC(=O)C2NCSC2(C)C)C(=C)O)cc1)=C1CCC1
InChIInChI=1S/C27H40N4O2S/c1-5-28-16-7-6-11-23(21-9-8-10-21)30-22-14-12-20(13-15-22)17-24(19(2)32)31-26(33)25-27(3,4)34-18-29-25/h5,12-15,24-25,28-30,32H,1-2,6-11,16-18H2,3-4H3,(H,31,33)
InChIKeyXFKDBNJFWJTXKH-UHFFFAOYSA-N
MW484.71 g/mol
LogP4.98
Rot. Bonds13

About N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 144819854) has the molecular formula C27H40N4O2S and a molecular weight of 484.71 g/mol. Its IUPAC name is N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID144819854
Molecular FormulaC27H40N4O2S
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC NameN-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESC=CNCCCCC(Nc1ccc(CC(NC(=O)C2NCSC2(C)C)C(=C)O)cc1)=C1CCC1
InChIInChI=1S/C27H40N4O2S/c1-5-28-16-7-6-11-23(21-9-8-10-21)30-22-14-12-20(13-15-22)17-24(19(2)32)31-26(33)25-27(3,4)34-18-29-25/h5,12-15,24-25,28-30,32H,1-2,6-11,16-18H2,3-4H3,(H,31,33)
InChIKeyXFKDBNJFWJTXKH-UHFFFAOYSA-N
XLogP4.98
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-(1-aminoethenylamino)pentanoylamino]phenyl]-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
CID 144819974
tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(3R)-2,2-dimethylthiolane-3-carbonyl]amino]propanoate
CID 70821190
tert-butyl (2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]propanoate
CID 58011166
(2R)-2-[[4-[1-[2-[2-[2-[3-[3-[2-[2,2-bis[2-[3-[3-[2-[2-[[2-[3-[4-[(2S)-2-carboxy-2-[(5,5-dimethyl-1,3-thiazolidine-4-carbonyl)amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]-3-[2-[3-[3-[2-[2-[[2-[3-[4-[(2R)-2-carboxy-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]acetyl]amino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(5,5-dimethyl-1,3-thiazolidin-4-yl)-4-oxobutanoic acid
CID 58091020
3-[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoylamino]phenyl]-2-[(2-ethyl-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
CID 123226022
3-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541168
(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91526183
5-(methylamino)pentanal;3-[4-(methylamino)phenyl]-2-(1,3-thiazolidine-4-carbonylamino)propanoic acid;2-methylbut-1-en-1-amine;2-phenyloxirane
CID 144819889
[4-[2-(hexanoylamino)-3-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]carbamic acid
CID 146442579
(4R)-4-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91184155
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
(2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 67747602

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 144819854) is N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is C=CNCCCCC(Nc1ccc(CC(NC(=O)C2NCSC2(C)C)C(=C)O)cc1)=C1CCC1.
What is the InChIKey of N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is XFKDBNJFWJTXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2S/c1-5-28-16-7-6-11-23(21-9-8-10-21)30-22-14-12-20(13-15-22)17-24(19(2)32)31-26(33)25-27(3,4)34-18-29-25/h5,12-15,24-25,28-30,32H,1-2,6-11,16-18H2,3-4H3,(H,31,33).
What are the key properties of N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 484.71 g/mol, XLogP of 4.98, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[1-cyclobutylidene-5-(ethenylamino)pentyl]amino]phenyl]-3-hydroxybut-3-en-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 144819854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).