N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide

C21H30N2O2S — CID 72685910

IUPACN-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCC=C(C)C(=O)N1CSCC1C(=O)NCC(C)(C)c1cccc(C)c1
InChIInChI=1S/C21H30N2O2S/c1-6-8-16(3)20(25)23-14-26-12-18(23)19(24)22-13-21(4,5)17-10-7-9-15(2)11-17/h7-11,18H,6,12-14H2,1-5H3,(H,22,24)
InChIKeyGGDIVAQOQHLCIV-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.65
Rot. Bonds6

About N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide

N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 72685910) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID72685910
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC NameN-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide
SMILESCCC=C(C)C(=O)N1CSCC1C(=O)NCC(C)(C)c1cccc(C)c1
InChIInChI=1S/C21H30N2O2S/c1-6-8-16(3)20(25)23-14-26-12-18(23)19(24)22-13-21(4,5)17-10-7-9-15(2)11-17/h7-11,18H,6,12-14H2,1-5H3,(H,22,24)
InChIKeyGGDIVAQOQHLCIV-UHFFFAOYSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide (CID 72685910) is N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide is CCC=C(C)C(=O)N1CSCC1C(=O)NCC(C)(C)c1cccc(C)c1.
What is the InChIKey of N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is GGDIVAQOQHLCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-6-8-16(3)20(25)23-14-26-12-18(23)19(24)22-13-21(4,5)17-10-7-9-15(2)11-17/h7-11,18H,6,12-14H2,1-5H3,(H,22,24).
What are the key properties of N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide?
N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 374.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(3-methylphenyl)propyl]-3-(2-methylpent-2-enoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 72685910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).