(2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide

C29H24F2N6O2S — CID 1144204

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide
SMILESCc1cccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@@H](C(=O)NCc2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C29H24F2N6O2S/c1-19-6-4-7-22(16-19)37(26(38)18-36-34-28(33-35-36)23-8-2-3-9-24(23)31)27(25-10-5-15-40-25)29(39)32-17-20-11-13-21(30)14-12-20/h2-16,27H,17-18H2,1H3,(H,32,39)/t27-/m1/s1
InChIKeyAKDNXZYLRZJWOE-HHHXNRCGSA-N
MW558.61 g/mol
LogP5.08
Rot. Bonds9

About (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide

(2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide (PubChem CID 1144204) has the molecular formula C29H24F2N6O2S and a molecular weight of 558.61 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide
PubChem CID1144204
Molecular FormulaC29H24F2N6O2S
Molecular Weight558.61 g/mol
Exact Mass558.16
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide
SMILESCc1cccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@@H](C(=O)NCc2ccc(F)cc2)c2cccs2)c1
InChIInChI=1S/C29H24F2N6O2S/c1-19-6-4-7-22(16-19)37(26(38)18-36-34-28(33-35-36)23-8-2-3-9-24(23)31)27(25-10-5-15-40-25)29(39)32-17-20-11-13-21(30)14-12-20/h2-16,27H,17-18H2,1H3,(H,32,39)/t27-/m1/s1
InChIKeyAKDNXZYLRZJWOE-HHHXNRCGSA-N
XLogP5.08
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(3-fluoro-N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 1144209
2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 3190305
N-tert-butyl-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide
CID 3179263
(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 40581074
2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide
CID 23913642
N-[(4-fluorophenyl)methyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide
CID 2990806
(2S)-N-[(4-fluorophenyl)methyl]-2-(4-hydroxyphenyl)-2-(2-methyl-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
CID 1144152
(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide
CID 98097239
(2R)-2-[cyclopentyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
CID 1144127
N-[2-(benzylamino)-2-oxoethyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 3755747
(2S)-N-benzyl-2-(4-fluorophenyl)-2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)acetamide
CID 25450088
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide
CID 40614240

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide (CID 1144204) is (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide is Cc1cccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@@H](C(=O)NCc2ccc(F)cc2)c2cccs2)c1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide?
The InChIKey is AKDNXZYLRZJWOE-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H24F2N6O2S/c1-19-6-4-7-22(16-19)37(26(38)18-36-34-28(33-35-36)23-8-2-3-9-24(23)31)27(25-10-5-15-40-25)29(39)32-17-20-11-13-21(30)14-12-20/h2-16,27H,17-18H2,1H3,(H,32,39)/t27-/m1/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide has a molecular weight of 558.61 g/mol, XLogP of 5.08, 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-(N-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 1144204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).