2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C27H27FN6O4S — CID 3190230

IUPAC2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2F)cc1
InChIInChI=1S/C27H27FN6O4S/c1-37-19-12-10-18(11-13-19)25(27(36)29-16-20-6-4-14-38-20)34(22-8-3-2-7-21(22)28)24(35)17-33-31-26(30-32-33)23-9-5-15-39-23/h2-3,5,7-13,15,20,25H,4,6,14,16-17H2,1H3,(H,29,36)
InChIKeyYKZVBWPDPIPAJG-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.62
Rot. Bonds10

About 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3190230) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3190230
Molecular FormulaC27H27FN6O4S
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2F)cc1
InChIInChI=1S/C27H27FN6O4S/c1-37-19-12-10-18(11-13-19)25(27(36)29-16-20-6-4-14-38-20)34(22-8-3-2-7-21(22)28)24(35)17-33-31-26(30-32-33)23-9-5-15-39-23/h2-3,5,7-13,15,20,25H,4,6,14,16-17H2,1H3,(H,29,36)
InChIKeyYKZVBWPDPIPAJG-UHFFFAOYSA-N
XLogP3.62
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3175017
2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180871
2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3175056
(2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088782
(2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1153957
(2R)-N-tert-butyl-2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide
CID 25306348
ethyl 2-[[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
CID 3174998
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312180
2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180866
2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3180910
2-(1H-indol-3-yl)-2-(3-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3190238
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088665

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3190230) is 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is YKZVBWPDPIPAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-37-19-12-10-18(11-13-19)25(27(36)29-16-20-6-4-14-38-20)34(22-8-3-2-7-21(22)28)24(35)17-33-31-26(30-32-33)23-9-5-15-39-23/h2-3,5,7-13,15,20,25H,4,6,14,16-17H2,1H3,(H,29,36).
What are the key properties of 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 550.62 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3190230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).