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

C26H27N3O4S — CID 3215860

IUPACN-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N(c1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIInChI=1S/C26H27N3O4S/c30-23(18-28-25(31)22-14-8-16-34-22)29(20-11-5-2-6-12-20)24(19-9-3-1-4-10-19)26(32)27-17-21-13-7-15-33-21/h1-6,8-12,14,16,21,24H,7,13,15,17-18H2,(H,27,32)(H,28,31)
InChIKeyQKGKWDYMPZTNIO-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.55
Rot. Bonds9

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

N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide (PubChem CID 3215860) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide
PubChem CID3215860
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide
SMILESO=C(NCC(=O)N(c1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIInChI=1S/C26H27N3O4S/c30-23(18-28-25(31)22-14-8-16-34-22)29(20-11-5-2-6-12-20)24(19-9-3-1-4-10-19)26(32)27-17-21-13-7-15-33-21/h1-6,8-12,14,16,21,24H,7,13,15,17-18H2,(H,27,32)(H,28,31)
InChIKeyQKGKWDYMPZTNIO-UHFFFAOYSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide (CID 3215860) is N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide is O=C(NCC(=O)N(c1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1.
What is the InChIKey of N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide?
The InChIKey is QKGKWDYMPZTNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c30-23(18-28-25(31)22-14-8-16-34-22)29(20-11-5-2-6-12-20)24(19-9-3-1-4-10-19)26(32)27-17-21-13-7-15-33-21/h1-6,8-12,14,16,21,24H,7,13,15,17-18H2,(H,27,32)(H,28,31).
What are the key properties of N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide?
N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).