N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide

C21H30N4O3S — CID 75430701

IUPACN-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide
SMILESCc1cc(C)n(-c2ccc(C(C)NC(=O)C(C(C)C)N3CCCS3(=O)=O)cc2)n1
InChIInChI=1S/C21H30N4O3S/c1-14(2)20(24-11-6-12-29(24,27)28)21(26)22-17(5)18-7-9-19(10-8-18)25-16(4)13-15(3)23-25/h7-10,13-14,17,20H,6,11-12H2,1-5H3,(H,22,26)
InChIKeyVIDGWVCWOHXPCZ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.73
Rot. Bonds6

About N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide

N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide (PubChem CID 75430701) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide
PubChem CID75430701
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide
SMILESCc1cc(C)n(-c2ccc(C(C)NC(=O)C(C(C)C)N3CCCS3(=O)=O)cc2)n1
InChIInChI=1S/C21H30N4O3S/c1-14(2)20(24-11-6-12-29(24,27)28)21(26)22-17(5)18-7-9-19(10-8-18)25-16(4)13-15(3)23-25/h7-10,13-14,17,20H,6,11-12H2,1-5H3,(H,22,26)
InChIKeyVIDGWVCWOHXPCZ-UHFFFAOYSA-N
XLogP2.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide?
The IUPAC name of N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide (CID 75430701) is N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide?
The canonical SMILES for N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide is Cc1cc(C)n(-c2ccc(C(C)NC(=O)C(C(C)C)N3CCCS3(=O)=O)cc2)n1.
What is the InChIKey of N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide?
The InChIKey is VIDGWVCWOHXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-14(2)20(24-11-6-12-29(24,27)28)21(26)22-17(5)18-7-9-19(10-8-18)25-16(4)13-15(3)23-25/h7-10,13-14,17,20H,6,11-12H2,1-5H3,(H,22,26).
What are the key properties of N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide?
N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide has a molecular weight of 418.56 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanamide is sourced from PubChem (CID 75430701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).