N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C21H23N3O3S3 — CID 46622727

IUPACN-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nnc(SCc2ccc(OC)cc2)s1
InChIInChI=1S/C21H23N3O3S3/c1-4-27-18-8-6-5-7-17(18)22-19(25)14(2)29-21-24-23-20(30-21)28-13-15-9-11-16(26-3)12-10-15/h5-12,14H,4,13H2,1-3H3,(H,22,25)
InChIKeyQOMIMFHRCPNMIM-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.36
Rot. Bonds10

About N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 46622727) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID46622727
Molecular FormulaC21H23N3O3S3
Molecular Weight461.63 g/mol
Exact Mass461.09
IUPAC NameN-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCOc1ccccc1NC(=O)C(C)Sc1nnc(SCc2ccc(OC)cc2)s1
InChIInChI=1S/C21H23N3O3S3/c1-4-27-18-8-6-5-7-17(18)22-19(25)14(2)29-21-24-23-20(30-21)28-13-15-9-11-16(26-3)12-10-15/h5-12,14H,4,13H2,1-3H3,(H,22,25)
InChIKeyQOMIMFHRCPNMIM-UHFFFAOYSA-N
XLogP5.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8852308
N-(2-ethoxyphenyl)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 31864042
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
(2S)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557388
(2R)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557391
N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24584814
(2S)-N-[2-(difluoromethoxy)phenyl]-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8940019
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 46621001
N-(2-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 18777406
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 42931763

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 46622727) is N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCOc1ccccc1NC(=O)C(C)Sc1nnc(SCc2ccc(OC)cc2)s1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is QOMIMFHRCPNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-4-27-18-8-6-5-7-17(18)22-19(25)14(2)29-21-24-23-20(30-21)28-13-15-9-11-16(26-3)12-10-15/h5-12,14H,4,13H2,1-3H3,(H,22,25).
What are the key properties of N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 461.63 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 46622727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).