N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C22H27N5O2S — CID 8682684

IUPACN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCc1ccc([C@@H](NC(=O)CSc2nnnn2-c2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C22H27N5O2S/c1-5-16-6-8-17(9-7-16)21(15(2)3)23-20(28)14-30-22-24-25-26-27(22)18-10-12-19(29-4)13-11-18/h6-13,15,21H,5,14H2,1-4H3,(H,23,28)/t21-/m0/s1
InChIKeyVVVDWCSCCIUWOI-NRFANRHFSA-N
MW425.56 g/mol
LogP3.84
Rot. Bonds9

About N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8682684) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8682684
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCc1ccc([C@@H](NC(=O)CSc2nnnn2-c2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C22H27N5O2S/c1-5-16-6-8-17(9-7-16)21(15(2)3)23-20(28)14-30-22-24-25-26-27(22)18-10-12-19(29-4)13-11-18/h6-13,15,21H,5,14H2,1-4H3,(H,23,28)/t21-/m0/s1
InChIKeyVVVDWCSCCIUWOI-NRFANRHFSA-N
XLogP3.84
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46677059
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2696351
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793054
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 46672088
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 51214971
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757116
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 16539106
N-[4-[(2R)-butan-2-yl]phenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1207643
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7462729
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 42884380
N-(3-methylbutan-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 18776157
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8682684) is N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is CCc1ccc([C@@H](NC(=O)CSc2nnnn2-c2ccc(OC)cc2)C(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is VVVDWCSCCIUWOI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-5-16-6-8-17(9-7-16)21(15(2)3)23-20(28)14-30-22-24-25-26-27(22)18-10-12-19(29-4)13-11-18/h6-13,15,21H,5,14H2,1-4H3,(H,23,28)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 425.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8682684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).