5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

C25H27N3O3S — CID 156907338

IUPAC5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC(C)=O)ccc3C)c2)s1
InChIInChI=1S/C25H27N3O3S/c1-15-8-9-21(28-18(4)30)13-23(15)25(31)27-16(2)19-6-5-7-20(12-19)24-11-10-22(32-24)14-26-17(3)29/h5-13,16H,14H2,1-4H3,(H,26,29)(H,27,31)(H,28,30)/t16-/m1/s1
InChIKeyCEMJBCAGWWRDEJ-MRXNPFEDSA-N
MW449.58 g/mol
LogP4.81
Rot. Bonds7

About 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 156907338) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID156907338
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC(C)=O)ccc3C)c2)s1
InChIInChI=1S/C25H27N3O3S/c1-15-8-9-21(28-18(4)30)13-23(15)25(31)27-16(2)19-6-5-7-20(12-19)24-11-10-22(32-24)14-26-17(3)29/h5-13,16H,14H2,1-4H3,(H,26,29)(H,27,31)(H,28,30)/t16-/m1/s1
InChIKeyCEMJBCAGWWRDEJ-MRXNPFEDSA-N
XLogP4.81
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 156907338) is 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC(C)=O)ccc3C)c2)s1.
What is the InChIKey of 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is CEMJBCAGWWRDEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-15-8-9-21(28-18(4)30)13-23(15)25(31)27-16(2)19-6-5-7-20(12-19)24-11-10-22(32-24)14-26-17(3)29/h5-13,16H,14H2,1-4H3,(H,26,29)(H,27,31)(H,28,30)/t16-/m1/s1.
What are the key properties of 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 449.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 156907338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).