N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C26H26FN3O4S — CID 3215876

IUPACN-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIInChI=1S/C26H26FN3O4S/c27-20-11-4-5-12-21(20)30(23(31)17-29-25(32)22-13-7-15-35-22)24(18-8-2-1-3-9-18)26(33)28-16-19-10-6-14-34-19/h1-5,7-9,11-13,15,19,24H,6,10,14,16-17H2,(H,28,33)(H,29,32)
InChIKeyYMFLDRPTNQWGHR-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.69
Rot. Bonds9

About N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215876) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215876
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC NameN-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIInChI=1S/C26H26FN3O4S/c27-20-11-4-5-12-21(20)30(23(31)17-29-25(32)22-13-7-15-35-22)24(18-8-2-1-3-9-18)26(33)28-16-19-10-6-14-34-19/h1-5,7-9,11-13,15,19,24H,6,10,14,16-17H2,(H,28,33)(H,29,32)
InChIKeyYMFLDRPTNQWGHR-UHFFFAOYSA-N
XLogP3.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215876) is N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is O=C(NCC(=O)N(c1ccccc1F)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1.
What is the InChIKey of N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is YMFLDRPTNQWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c27-20-11-4-5-12-21(20)30(23(31)17-29-25(32)22-13-7-15-35-22)24(18-8-2-1-3-9-18)26(33)28-16-19-10-6-14-34-19/h1-5,7-9,11-13,15,19,24H,6,10,14,16-17H2,(H,28,33)(H,29,32).
What are the key properties of N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).