(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide

C29H25FN6O3S — CID 1144152

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
SMILESCc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(O)cc1
InChIInChI=1S/C29H25FN6O3S/c1-19-5-2-3-6-24(19)36(26(38)18-35-33-28(32-34-35)25-7-4-16-40-25)27(21-10-14-23(37)15-11-21)29(39)31-17-20-8-12-22(30)13-9-20/h2-16,27,37H,17-18H2,1H3,(H,31,39)/t27-/m0/s1
InChIKeyNYQFGVTXWASHET-MHZLTWQESA-N
MW556.62 g/mol
LogP4.65
Rot. Bonds9

About (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide

(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide (PubChem CID 1144152) has the molecular formula C29H25FN6O3S and a molecular weight of 556.62 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
PubChem CID1144152
Molecular FormulaC29H25FN6O3S
Molecular Weight556.62 g/mol
Exact Mass556.17
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
SMILESCc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(O)cc1
InChIInChI=1S/C29H25FN6O3S/c1-19-5-2-3-6-24(19)36(26(38)18-35-33-28(32-34-35)25-7-4-16-40-25)27(21-10-14-23(37)15-11-21)29(39)31-17-20-8-12-22(30)13-9-20/h2-16,27,37H,17-18H2,1H3,(H,31,39)/t27-/m0/s1
InChIKeyNYQFGVTXWASHET-MHZLTWQESA-N
XLogP4.65
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-(4-hydroxyphenyl)-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]acetamide
CID 3190200
2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide
CID 23913642
2-[1,3-benzodioxol-5-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-benzyl-2-(4-hydroxyphenyl)acetamide
CID 3232562
N-cyclohexyl-2-(2,4-dimethyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-hydroxyphenyl)acetamide
CID 3190167
N-cyclopentyl-2-(4-fluorophenyl)-2-(4-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 3190125
2-(furan-2-yl)-N-(3-methylbutyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 3190119
(2S)-N-benzyl-2-(2-methoxy-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
CID 1143718
2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 3190305
(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide
CID 98097239
2-[cyclohexyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-N-[(4-fluorophenyl)methyl]butanamide
CID 3190262
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methylanilino)-2-pyridin-4-ylacetamide
CID 40614848
(2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide
CID 25450088

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide (CID 1144152) is (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide is Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccc(O)cc1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The InChIKey is NYQFGVTXWASHET-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25FN6O3S/c1-19-5-2-3-6-24(19)36(26(38)18-35-33-28(32-34-35)25-7-4-16-40-25)27(21-10-14-23(37)15-11-21)29(39)31-17-20-8-12-22(30)13-9-20/h2-16,27,37H,17-18H2,1H3,(H,31,39)/t27-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide has a molecular weight of 556.62 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide is sourced from PubChem (CID 1144152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).