(2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide

C24H22F2N6O2S — CID 1144113

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(F)c1
InChIInChI=1S/C24H22F2N6O2S/c1-2-20(24(34)27-14-16-8-10-17(25)11-9-16)32(19-6-3-5-18(26)13-19)22(33)15-31-29-23(28-30-31)21-7-4-12-35-21/h3-13,20H,2,14-15H2,1H3,(H,27,34)/t20-/m0/s1
InChIKeyYMRPXJGILRLDDA-FQEVSTJZSA-N
MW496.54 g/mol
LogP3.81
Rot. Bonds9

About (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide

(2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide (PubChem CID 1144113) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
PubChem CID1144113
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
SMILESCC[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(F)c1
InChIInChI=1S/C24H22F2N6O2S/c1-2-20(24(34)27-14-16-8-10-17(25)11-9-16)32(19-6-3-5-18(26)13-19)22(33)15-31-29-23(28-30-31)21-7-4-12-35-21/h3-13,20H,2,14-15H2,1H3,(H,27,34)/t20-/m0/s1
InChIKeyYMRPXJGILRLDDA-FQEVSTJZSA-N
XLogP3.81
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide (CID 1144113) is (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide is CC[C@@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(F)c1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide?
The InChIKey is YMRPXJGILRLDDA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-2-20(24(34)27-14-16-8-10-17(25)11-9-16)32(19-6-3-5-18(26)13-19)22(33)15-31-29-23(28-30-31)21-7-4-12-35-21/h3-13,20H,2,14-15H2,1H3,(H,27,34)/t20-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide has a molecular weight of 496.54 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide is sourced from PubChem (CID 1144113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).