N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

C20H23N5O4S — CID 55418579

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnnn2-c2ccccc2OC)cc1OC
InChIInChI=1S/C20H23N5O4S/c1-13(19(26)21-12-14-9-10-17(28-3)18(11-14)29-4)30-20-22-23-24-25(20)15-7-5-6-8-16(15)27-2/h5-11,13H,12H2,1-4H3,(H,21,26)
InChIKeyRJWYJGPFIQTCJS-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.49
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 55418579) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID55418579
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnnn2-c2ccccc2OC)cc1OC
InChIInChI=1S/C20H23N5O4S/c1-13(19(26)21-12-14-9-10-17(28-3)18(11-14)29-4)30-20-22-23-24-25(20)15-7-5-6-8-16(15)27-2/h5-11,13H,12H2,1-4H3,(H,21,26)
InChIKeyRJWYJGPFIQTCJS-UHFFFAOYSA-N
XLogP2.49
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8693395
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78761412
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8682781
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500537
(2S)-N-benzhydryl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40860377
(2R)-N-(4-methoxyphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42108956
(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 9002642
N-(2-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650689
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234640
(2R)-N-(4-acetylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 26477999
N-(2,3-dichlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16535943
(2S)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 42497210

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 55418579) is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccc(CNC(=O)C(C)Sc2nnnn2-c2ccccc2OC)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is RJWYJGPFIQTCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-13(19(26)21-12-14-9-10-17(28-3)18(11-14)29-4)30-20-22-23-24-25(20)15-7-5-6-8-16(15)27-2/h5-11,13H,12H2,1-4H3,(H,21,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 429.50 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 55418579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).