N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide

C27H29FN6O3S — CID 3179229

IUPACN-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C(C(=O)NC(C)(C)C)c1cccs1
InChIInChI=1S/C27H29FN6O3S/c1-17-8-13-21(37-5)20(15-17)34(24(22-7-6-14-38-22)26(36)29-27(2,3)4)23(35)16-33-31-25(30-32-33)18-9-11-19(28)12-10-18/h6-15,24H,16H2,1-5H3,(H,29,36)
InChIKeyGXTWOJDZKUVUGM-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.55
Rot. Bonds8

About N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide

N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide (PubChem CID 3179229) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide
PubChem CID3179229
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC NameN-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C(C(=O)NC(C)(C)C)c1cccs1
InChIInChI=1S/C27H29FN6O3S/c1-17-8-13-21(37-5)20(15-17)34(24(22-7-6-14-38-22)26(36)29-27(2,3)4)23(35)16-33-31-25(30-32-33)18-9-11-19(28)12-10-18/h6-15,24H,16H2,1-5H3,(H,29,36)
InChIKeyGXTWOJDZKUVUGM-UHFFFAOYSA-N
XLogP4.55
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide?
The IUPAC name of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide (CID 3179229) is N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide is COc1ccc(C)cc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C(C(=O)NC(C)(C)C)c1cccs1.
What is the InChIKey of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide?
The InChIKey is GXTWOJDZKUVUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-17-8-13-21(37-5)20(15-17)34(24(22-7-6-14-38-22)26(36)29-27(2,3)4)23(35)16-33-31-25(30-32-33)18-9-11-19(28)12-10-18/h6-15,24H,16H2,1-5H3,(H,29,36).
What are the key properties of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide?
N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide has a molecular weight of 536.63 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxy-5-methylanilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3179229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).