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

C24H25N5O2S — CID 3197969

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C24H25N5O2S/c1-24(2,3)25-23(31)22(17-13-14-32-16-17)29(18-9-5-4-6-10-18)21(30)15-28-20-12-8-7-11-19(20)26-27-28/h4-14,16,22H,15H2,1-3H3,(H,25,31)
InChIKeyVFIFHELFKCDPDV-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.18
Rot. Bonds6

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

2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide (PubChem CID 3197969) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
PubChem CID3197969
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C24H25N5O2S/c1-24(2,3)25-23(31)22(17-13-14-32-16-17)29(18-9-5-4-6-10-18)21(30)15-28-20-12-8-7-11-19(20)26-27-28/h4-14,16,22H,15H2,1-3H3,(H,25,31)
InChIKeyVFIFHELFKCDPDV-UHFFFAOYSA-N
XLogP4.18
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
CID 91826025
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457150
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 25459684
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98091699
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2R)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40631994
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40645656
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3181864
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-N-cyclopentyl-2-thiophen-3-ylacetamide
CID 3198138
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457383
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(furan-2-yl)acetamide
CID 3181874
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102604
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457435

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide (CID 3197969) is 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The InChIKey is VFIFHELFKCDPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-24(2,3)25-23(31)22(17-13-14-32-16-17)29(18-9-5-4-6-10-18)21(30)15-28-20-12-8-7-11-19(20)26-27-28/h4-14,16,22H,15H2,1-3H3,(H,25,31).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide has a molecular weight of 447.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 3197969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).