3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide

C23H29FN4O4S2 — CID 118268348

IUPAC3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(CC(C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)C1
InChIInChI=1S/C23H29FN4O4S2/c1-2-10-25-23(30)28-11-9-15(14-28)12-19(21(29)27-22-26-13-20(24)33-22)16-3-5-17(6-4-16)34(31,32)18-7-8-18/h3-6,13,15,18-19H,2,7-12,14H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyNGJOQXLLBWICRX-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.77
Rot. Bonds9

About 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide

3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide (PubChem CID 118268348) has the molecular formula C23H29FN4O4S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide
PubChem CID118268348
Molecular FormulaC23H29FN4O4S2
Molecular Weight508.64 g/mol
Exact Mass508.16
IUPAC Name3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(CC(C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)C1
InChIInChI=1S/C23H29FN4O4S2/c1-2-10-25-23(30)28-11-9-15(14-28)12-19(21(29)27-22-26-13-20(24)33-22)16-3-5-17(6-4-16)34(31,32)18-7-8-18/h3-6,13,15,18-19H,2,7-12,14H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyNGJOQXLLBWICRX-UHFFFAOYSA-N
XLogP3.77
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide (CID 118268348) is 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide is CCCNC(=O)N1CCC(CC(C(=O)Nc2ncc(F)s2)c2ccc(S(=O)(=O)C3CC3)cc2)C1.
What is the InChIKey of 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide?
The InChIKey is NGJOQXLLBWICRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4S2/c1-2-10-25-23(30)28-11-9-15(14-28)12-19(21(29)27-22-26-13-20(24)33-22)16-3-5-17(6-4-16)34(31,32)18-7-8-18/h3-6,13,15,18-19H,2,7-12,14H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide?
3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclopropylsulfonylphenyl)-3-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-oxopropyl]-N-propylpyrrolidine-1-carboxamide is sourced from PubChem (CID 118268348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).