(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide

C25H25FN6O2S — CID 40581074

IUPAC(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
SMILESCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C25H25FN6O2S/c1-25(2,3)27-24(34)22(20-10-7-15-35-20)32(19-8-5-4-6-9-19)21(33)16-31-29-23(28-30-31)17-11-13-18(26)14-12-17/h4-15,22H,16H2,1-3H3,(H,27,34)/t22-/m1/s1
InChIKeyNZBKQWGVJARKOD-JOCHJYFZSA-N
MW492.58 g/mol
LogP4.23
Rot. Bonds7

About (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide

(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide (PubChem CID 40581074) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
PubChem CID40581074
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
SMILESCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C25H25FN6O2S/c1-25(2,3)27-24(34)22(20-10-7-15-35-20)32(19-8-5-4-6-9-19)21(33)16-31-29-23(28-30-31)17-11-13-18(26)14-12-17/h4-15,22H,16H2,1-3H3,(H,27,34)/t22-/m1/s1
InChIKeyNZBKQWGVJARKOD-JOCHJYFZSA-N
XLogP4.23
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
CID 40581283
(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581267
(2S)-N-tert-butyl-2-(2-methyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 25311388
2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 3190305
(2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide
CID 40629405
(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
CID 40581043
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(oxolan-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179180
(2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
CID 40581244
N-tert-butyl-2-(2-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)acetamide
CID 3178935
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide
CID 40614240
N-tert-butyl-2-(4-cyclohexyl-N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 3174685
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methylanilino)-2-pyridin-4-ylacetamide
CID 40614848

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide (CID 40581074) is (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide is CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?
The InChIKey is NZBKQWGVJARKOD-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-25(2,3)27-24(34)22(20-10-7-15-35-20)32(19-8-5-4-6-9-19)21(33)16-31-29-23(28-30-31)17-11-13-18(26)14-12-17/h4-15,22H,16H2,1-3H3,(H,27,34)/t22-/m1/s1.
What are the key properties of (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide?
(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide has a molecular weight of 492.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40581074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).