N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide

C21H23N5O5S — CID 652712

IUPACN-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1cc(-c2nnn(CC(=O)NC3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1
InChIInChI=1S/C21H23N5O5S/c1-30-19-11-16(7-8-18(19)31-13-15-5-3-2-4-6-15)21-23-25-26(24-21)12-20(27)22-17-9-10-32(28,29)14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,27)
InChIKeyGJBZNZIOSUQIER-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.23
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide (PubChem CID 652712) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide
PubChem CID652712
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1cc(-c2nnn(CC(=O)NC3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1
InChIInChI=1S/C21H23N5O5S/c1-30-19-11-16(7-8-18(19)31-13-15-5-3-2-4-6-15)21-23-25-26(24-21)12-20(27)22-17-9-10-32(28,29)14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,27)
InChIKeyGJBZNZIOSUQIER-UHFFFAOYSA-N
XLogP1.23
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide
CID 650573
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-propan-2-ylpropanamide
CID 53347943
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopropylpropanamide
CID 53347986
N-Cyclopentyl-2-({2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-propionamide
CID 649747
2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-N-[(3-methyl-butylcarbamoyl)-methyl]-N-thiophen-2-ylmethyl-acetamide
CID 653914
2-[5-(3,4-Diethoxy-phenyl)-tetrazol-2-yl]-N-(4-fluoro-benzyl)-acetamide
CID 654571
2-(Cyclohexyl-{2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-amino)-N-cyclopentyl-butyramide
CID 654985
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[5-(2,3-dimethoxy-phenyl)-tetrazol-2-yl]-acetamide
CID 655665
N-Benzo[1,3]dioxol-5-ylmethyl-2-[5-(4-ethoxy-phenyl)-tetrazol-2-yl]-acetamide
CID 1373934
2-({2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-N-(3-methyl-butyl)-propionamide
CID 3179384
N-Cyclopentyl-2-({2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-butyramide
CID 3179913
N-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide
CID 56604863

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide (CID 652712) is N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide is COc1cc(-c2nnn(CC(=O)NC3CCS(=O)(=O)C3)n2)ccc1OCc1ccccc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide?
The InChIKey is GJBZNZIOSUQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-30-19-11-16(7-8-18(19)31-13-15-5-3-2-4-6-15)21-23-25-26(24-21)12-20(27)22-17-9-10-32(28,29)14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,27).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide has a molecular weight of 457.51 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[5-(3-methoxy-4-phenylmethoxyphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 652712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).