N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C19H21N5O3S — CID 982600

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1OC
InChIInChI=1S/C19H21N5O3S/c1-26-16-9-8-14(12-17(16)27-2)10-11-20-18(25)13-28-19-21-22-23-24(19)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)
InChIKeyRRDPHPPCZFVPJP-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.13
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 982600) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID982600
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1OC
InChIInChI=1S/C19H21N5O3S/c1-26-16-9-8-14(12-17(16)27-2)10-11-20-18(25)13-28-19-21-22-23-24(19)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)
InChIKeyRRDPHPPCZFVPJP-UHFFFAOYSA-N
XLogP2.13
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 982600) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is RRDPHPPCZFVPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-26-16-9-8-14(12-17(16)27-2)10-11-20-18(25)13-28-19-21-22-23-24(19)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 399.48 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 982600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).