2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C19H22N4O2S2 — CID 2529468

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-12-10-16(17(24)11-26-19-22-21-18(20)27-19)13(2)23(12)9-8-14-4-6-15(25-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H2,20,21)
InChIKeyGKNPNQFHRJOMLD-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.76
Rot. Bonds8

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2529468) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2529468
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-12-10-16(17(24)11-26-19-22-21-18(20)27-19)13(2)23(12)9-8-14-4-6-15(25-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H2,20,21)
InChIKeyGKNPNQFHRJOMLD-UHFFFAOYSA-N
XLogP3.76
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 2529468) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(N)s3)c2C)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is GKNPNQFHRJOMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-12-10-16(17(24)11-26-19-22-21-18(20)27-19)13(2)23(12)9-8-14-4-6-15(25-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H2,20,21).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 402.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2529468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).