N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide

C21H25N3O3S — CID 86927918

IUPACN-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCCC3C(=O)NC3CC3)cs2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-27-17-9-5-14(6-10-17)21-23-16(13-28-21)12-19(25)24-11-3-4-18(24)20(26)22-15-7-8-15/h5-6,9-10,13,15,18H,2-4,7-8,11-12H2,1H3,(H,22,26)
InChIKeyPXDFFCDSVANPJY-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.02
Rot. Bonds7

About N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide

N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 86927918) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID86927918
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCCC3C(=O)NC3CC3)cs2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-27-17-9-5-14(6-10-17)21-23-16(13-28-21)12-19(25)24-11-3-4-18(24)20(26)22-15-7-8-15/h5-6,9-10,13,15,18H,2-4,7-8,11-12H2,1H3,(H,22,26)
InChIKeyPXDFFCDSVANPJY-UHFFFAOYSA-N
XLogP3.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide (CID 86927918) is N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide is CCOc1ccc(-c2nc(CC(=O)N3CCCC3C(=O)NC3CC3)cs2)cc1.
What is the InChIKey of N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is PXDFFCDSVANPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-27-17-9-5-14(6-10-17)21-23-16(13-28-21)12-19(25)24-11-3-4-18(24)20(26)22-15-7-8-15/h5-6,9-10,13,15,18H,2-4,7-8,11-12H2,1H3,(H,22,26).
What are the key properties of N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86927918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).