2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide

C22H27N5O2S — CID 3198890

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)C1CC1
InChIInChI=1S/C22H27N5O2S/c1-4-22(2,3)23-21(29)20(18-10-7-13-30-18)27(15-11-12-15)19(28)14-26-17-9-6-5-8-16(17)24-25-26/h5-10,13,15,20H,4,11-12,14H2,1-3H3,(H,23,29)
InChIKeyMRLMTMXGZGRNPX-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.53
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide (PubChem CID 3198890) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
PubChem CID3198890
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)C1CC1
InChIInChI=1S/C22H27N5O2S/c1-4-22(2,3)23-21(29)20(18-10-7-13-30-18)27(15-11-12-15)19(28)14-26-17-9-6-5-8-16(17)24-25-26/h5-10,13,15,20H,4,11-12,14H2,1-3H3,(H,23,29)
InChIKeyMRLMTMXGZGRNPX-UHFFFAOYSA-N
XLogP3.53
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide
CID 44753155
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
CID 3198900
2-[[2-(benzotriazol-1-yl)acetyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
CID 3198896
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 25459684
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581278
N-cyclopropyl-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]thiadiazole-4-carboxamide
CID 5014191
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3181864
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196245
(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]anilino)-N-cyclopentyl-2-thiophen-2-ylacetamide
CID 23941591
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-2-(4-ethylphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3198856

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide (CID 3198890) is 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide is CCC(C)(C)NC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)C1CC1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide?
The InChIKey is MRLMTMXGZGRNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-4-22(2,3)23-21(29)20(18-10-7-13-30-18)27(15-11-12-15)19(28)14-26-17-9-6-5-8-16(17)24-25-26/h5-10,13,15,20H,4,11-12,14H2,1-3H3,(H,23,29).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide has a molecular weight of 425.56 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3198890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).