2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide

C28H30N6O3S — CID 53488299

IUPAC2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2cc(-c3ccccc3)nn2)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C28H30N6O3S/c1-19(35)29-22-10-12-23(13-11-22)34(26(21-14-15-38-18-21)27(37)30-28(2,3)4)25(36)17-33-16-24(31-32-33)20-8-6-5-7-9-20/h5-16,18,26H,17H2,1-4H3,(H,29,35)(H,30,37)
InChIKeyYMECBKWQUTXDSE-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.65
Rot. Bonds8

About 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide

2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide (PubChem CID 53488299) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
PubChem CID53488299
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2cc(-c3ccccc3)nn2)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C28H30N6O3S/c1-19(35)29-22-10-12-23(13-11-22)34(26(21-14-15-38-18-21)27(37)30-28(2,3)4)25(36)17-33-16-24(31-32-33)20-8-6-5-7-9-20/h5-16,18,26H,17H2,1-4H3,(H,29,35)(H,30,37)
InChIKeyYMECBKWQUTXDSE-UHFFFAOYSA-N
XLogP4.65
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The IUPAC name of 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide (CID 53488299) is 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide.
What is the SMILES notation for 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The canonical SMILES for 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide is CC(=O)Nc1ccc(N(C(=O)Cn2cc(-c3ccccc3)nn2)C(C(=O)NC(C)(C)C)c2ccsc2)cc1.
What is the InChIKey of 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The InChIKey is YMECBKWQUTXDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-19(35)29-22-10-12-23(13-11-22)34(26(21-14-15-38-18-21)27(37)30-28(2,3)4)25(36)17-33-16-24(31-32-33)20-8-6-5-7-9-20/h5-16,18,26H,17H2,1-4H3,(H,29,35)(H,30,37).
What are the key properties of 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide has a molecular weight of 530.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-[2-(4-phenyltriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 53488299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).