3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

C22H25N3O3S — CID 84567683

IUPAC3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESO=C(CCN(Cc1cccc2ccccc12)C1CC1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C22H25N3O3S/c26-20(23-11-13-25-21(27)15-29-22(25)28)10-12-24(18-8-9-18)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-7,18H,8-15H2,(H,23,26)
InChIKeyQHXZNDJIQIKIHD-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.01
Rot. Bonds9

About 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide

3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (PubChem CID 84567683) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
PubChem CID84567683
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
SMILESO=C(CCN(Cc1cccc2ccccc12)C1CC1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C22H25N3O3S/c26-20(23-11-13-25-21(27)15-29-22(25)28)10-12-24(18-8-9-18)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-7,18H,8-15H2,(H,23,26)
InChIKeyQHXZNDJIQIKIHD-UHFFFAOYSA-N
XLogP3.01
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The IUPAC name of 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide (CID 84567683) is 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The canonical SMILES for 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is O=C(CCN(Cc1cccc2ccccc12)C1CC1)NCCN1C(=O)CSC1=O.
What is the InChIKey of 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
The InChIKey is QHXZNDJIQIKIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20(23-11-13-25-21(27)15-29-22(25)28)10-12-24(18-8-9-18)14-17-6-3-5-16-4-1-2-7-19(16)17/h1-7,18H,8-15H2,(H,23,26).
What are the key properties of 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide?
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide is sourced from PubChem (CID 84567683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).