(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide

C25H27N5O2S — CID 25459684

IUPAC(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-11-13-18(14-12-17)30(22(31)16-29-20-9-6-5-8-19(20)27-28-29)23(21-10-7-15-33-21)24(32)26-25(2,3)4/h5-15,23H,16H2,1-4H3,(H,26,32)/t23-/m1/s1
InChIKeyNAQAHXYIRXYWFH-HSZRJFAPSA-N
MW461.59 g/mol
LogP4.49
Rot. Bonds6

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide (PubChem CID 25459684) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
PubChem CID25459684
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-11-13-18(14-12-17)30(22(31)16-29-20-9-6-5-8-19(20)27-28-29)23(21-10-7-15-33-21)24(32)26-25(2,3)4/h5-15,23H,16H2,1-4H3,(H,26,32)/t23-/m1/s1
InChIKeyNAQAHXYIRXYWFH-HSZRJFAPSA-N
XLogP4.49
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3181864
(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
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581278
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
CID 3802735
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
CID 3197969
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98091699
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 23941591
(2R)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 1152415
(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]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152354
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide (CID 25459684) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1.
What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?
The InChIKey is NAQAHXYIRXYWFH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-11-13-18(14-12-17)30(22(31)16-29-20-9-6-5-8-19(20)27-28-29)23(21-10-7-15-33-21)24(32)26-25(2,3)4/h5-15,23H,16H2,1-4H3,(H,26,32)/t23-/m1/s1.
What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide?
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide has a molecular weight of 461.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 25459684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).