N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide

C35H51FN2O3S — CID 3670213

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)C2CSC(CC(C)C)N2C(=O)c2ccccc2F)c(C(C)(C)CC)c1
InChIInChI=1S/C35H51FN2O3S/c1-9-34(5,6)25-17-18-30(27(22-25)35(7,8)10-2)41-20-14-13-19-37-32(39)29-23-42-31(21-24(3)4)38(29)33(40)26-15-11-12-16-28(26)36/h11-12,15-18,22,24,29,31H,9-10,13-14,19-21,23H2,1-8H3,(H,37,39)
InChIKeyZXRWDGDWQXAYKB-UHFFFAOYSA-N
MW598.87 g/mol
LogP8.11
Rot. Bonds14

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 3670213) has the molecular formula C35H51FN2O3S and a molecular weight of 598.87 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
PubChem CID3670213
Molecular FormulaC35H51FN2O3S
Molecular Weight598.87 g/mol
Exact Mass598.36
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)C2CSC(CC(C)C)N2C(=O)c2ccccc2F)c(C(C)(C)CC)c1
InChIInChI=1S/C35H51FN2O3S/c1-9-34(5,6)25-17-18-30(27(22-25)35(7,8)10-2)41-20-14-13-19-37-32(39)29-23-42-31(21-24(3)4)38(29)33(40)26-15-11-12-16-28(26)36/h11-12,15-18,22,24,29,31H,9-10,13-14,19-21,23H2,1-8H3,(H,37,39)
InChIKeyZXRWDGDWQXAYKB-UHFFFAOYSA-N
XLogP8.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorobenzoyl)-2-(2-methylpropyl)-N-propyl-1,3-thiazolidine-4-carboxamide
CID 42745397
3-(2-chlorobenzoyl)-N-(3-methoxypropyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748221
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,5-dimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42745740
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
3-(2-fluorobenzoyl)-2-(2-methylpropyl)-N,N-dipropyl-1,3-thiazolidine-4-carboxamide
CID 42745398
2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 4988342
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
3-(4-fluorobenzoyl)-N-(3-methylbutyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745364
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(thiophen-2-ylmethylideneamino)butanamide
CID 2356722
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
CID 15712326
3-(4-fluorobenzoyl)-2-(2-methylpropyl)-N-(2-pyridin-2-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42745361
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
CID 42660554

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide (CID 3670213) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)C2CSC(CC(C)C)N2C(=O)c2ccccc2F)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is ZXRWDGDWQXAYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51FN2O3S/c1-9-34(5,6)25-17-18-30(27(22-25)35(7,8)10-2)41-20-14-13-19-37-32(39)29-23-42-31(21-24(3)4)38(29)33(40)26-15-11-12-16-28(26)36/h11-12,15-18,22,24,29,31H,9-10,13-14,19-21,23H2,1-8H3,(H,37,39).
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 598.87 g/mol, XLogP of 8.11, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 3670213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).