N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide

C27H29ClN6O3S — CID 3179189

IUPACN-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C27H29ClN6O3S/c1-27(2,3)29-26(36)24(22-6-5-15-38-22)33(16-18-7-13-21(37-4)14-8-18)23(35)17-34-31-25(30-32-34)19-9-11-20(28)12-10-19/h5-15,24H,16-17H2,1-4H3,(H,29,36)
InChIKeyJEXKRSNHGWUZAA-UHFFFAOYSA-N
MW553.09 g/mol
LogP4.75
Rot. Bonds9

About N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide

N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide (PubChem CID 3179189) has the molecular formula C27H29ClN6O3S and a molecular weight of 553.09 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
PubChem CID3179189
Molecular FormulaC27H29ClN6O3S
Molecular Weight553.09 g/mol
Exact Mass552.17
IUPAC NameN-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
SMILESCOc1ccc(CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C27H29ClN6O3S/c1-27(2,3)29-26(36)24(22-6-5-15-38-22)33(16-18-7-13-21(37-4)14-8-18)23(35)17-34-31-25(30-32-34)19-9-11-20(28)12-10-19/h5-15,24H,16-17H2,1-4H3,(H,29,36)
InChIKeyJEXKRSNHGWUZAA-UHFFFAOYSA-N
XLogP4.75
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.09
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-tert-butyl-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetamide
CID 98097093
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-thiophen-2-ylacetamide
CID 3179190
(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 40632038
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 3178673
(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581267
N-tert-butyl-2-(furan-2-yl)-2-[(4-methoxyphenyl)methyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
CID 3174626
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 3174680
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
CID 40581283
(2S)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide
CID 25459427
N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(furan-2-yl)acetamide
CID 3174627
(2R)-N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide
CID 25311366
(2R)-N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide
CID 1142843

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide (CID 3179189) is N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide is COc1ccc(CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C(C(=O)NC(C)(C)C)c2cccs2)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide?
The InChIKey is JEXKRSNHGWUZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3S/c1-27(2,3)29-26(36)24(22-6-5-15-38-22)33(16-18-7-13-21(37-4)14-8-18)23(35)17-34-31-25(30-32-34)19-9-11-20(28)12-10-19/h5-15,24H,16-17H2,1-4H3,(H,29,36).
What are the key properties of N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide?
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide has a molecular weight of 553.09 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3179189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).