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

C27H23FN6O3S — CID 1144178

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2)o1
InChIInChI=1S/C27H23FN6O3S/c1-18-9-14-22(37-18)25(27(36)29-16-19-10-12-20(28)13-11-19)34(21-6-3-2-4-7-21)24(35)17-33-31-26(30-32-33)23-8-5-15-38-23/h2-15,25H,16-17H2,1H3,(H,29,36)/t25-/m0/s1
InChIKeyHQNJVYNPCYEQAI-VWLOTQADSA-N
MW530.59 g/mol
LogP4.53
Rot. Bonds9

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

(2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide (PubChem CID 1144178) has the molecular formula C27H23FN6O3S and a molecular weight of 530.59 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
PubChem CID1144178
Molecular FormulaC27H23FN6O3S
Molecular Weight530.59 g/mol
Exact Mass530.15
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide
SMILESCc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2)o1
InChIInChI=1S/C27H23FN6O3S/c1-18-9-14-22(37-18)25(27(36)29-16-19-10-12-20(28)13-11-19)34(21-6-3-2-4-7-21)24(35)17-33-31-26(30-32-33)23-8-5-15-38-23/h2-15,25H,16-17H2,1H3,(H,29,36)/t25-/m0/s1
InChIKeyHQNJVYNPCYEQAI-VWLOTQADSA-N
XLogP4.53
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-Butyl-2-((2-fluoro-phenyl)-{2-[5-(4-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-amino)-2-furan-2-yl-acetamide
CID 649792
N-tert-Butyl-2-((3-fluoro-phenyl)-{2-[5-(4-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-amino)-2-furan-2-yl-acetamide
CID 653521
N-tert-Butyl-2-((3-methoxy-phenyl)-{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-amino)-2-thiophen-2-yl-acetamide
CID 3179221
2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 3180898
N-Isopropyl-2-{(3-methoxy-phenyl)-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-2-(5-methyl-furan-2-yl)-acetamide
CID 3229365
N-Cyclopropyl-2-{(2,5-dimethyl-phenyl)-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-2-(5-methyl-furan-2-yl)-acetamide
CID 646271
N-Cyclopentyl-2-furan-2-yl-2-({2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-p-tolyl-amino)-acetamide
CID 648061
N-tert-Butyl-2-(5-methyl-furan-2-yl)-2-({2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-acetamide
CID 651565
N-tert-Butyl-2-({2-[5-(4-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-phenyl-amino)-2-furan-2-yl-acetamide
CID 655895
N-tert-Butyl-2-((3-hydroxy-phenyl)-{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-amino)-2-thiophen-2-yl-acetamide
CID 656139
N-tert-Butyl-2-({2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-phenyl-amino)-2-thiophen-2-yl-acetamide
CID 3179194
2-(4-Fluorophenyl)-2-{2-[5-(5-methylfuran-2-YL)-1,2,3,4-tetrazol-2-YL]-N-phenylacetamido}-N-(oxolan-2-ylmethyl)acetamide
CID 3180876

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide (CID 1144178) is (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide is Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2)o1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
The InChIKey is HQNJVYNPCYEQAI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23FN6O3S/c1-18-9-14-22(37-18)25(27(36)29-16-19-10-12-20(28)13-11-19)34(21-6-3-2-4-7-21)24(35)17-33-31-26(30-32-33)23-8-5-15-38-23/h2-15,25H,16-17H2,1H3,(H,29,36)/t25-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide has a molecular weight of 530.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-(N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)acetamide is sourced from PubChem (CID 1144178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).