1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide

C22H27N5O3S — CID 22510924

IUPAC1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2cccn2-c2nnc(N3CCCCCC3)s2)c1
InChIInChI=1S/C22H27N5O3S/c1-29-17-9-10-19(30-2)16(14-17)15-23-20(28)18-8-7-13-27(18)22-25-24-21(31-22)26-11-5-3-4-6-12-26/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,23,28)
InChIKeyPMEZCWOCSKXNGG-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.66
Rot. Bonds7

About 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide

1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide (PubChem CID 22510924) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide
PubChem CID22510924
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)c2cccn2-c2nnc(N3CCCCCC3)s2)c1
InChIInChI=1S/C22H27N5O3S/c1-29-17-9-10-19(30-2)16(14-17)15-23-20(28)18-8-7-13-27(18)22-25-24-21(31-22)26-11-5-3-4-6-12-26/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,23,28)
InChIKeyPMEZCWOCSKXNGG-UHFFFAOYSA-N
XLogP3.66
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
CID 20937089
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 46335745
N-[(2,5-dimethoxyphenyl)methyl]-7-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53054031
1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 46335810
N-(3-methylbutyl)-1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
CID 20936990
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 22510936
N-(3,4-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335729
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959370
N-(3,5-dimethoxyphenyl)-1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxamide
CID 46335739
N-[3-[butyl(ethyl)amino]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
CID 46335786
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 138994491
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-2,4-dimethoxyaniline
CID 46281779

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide (CID 22510924) is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide is COc1ccc(OC)c(CNC(=O)c2cccn2-c2nnc(N3CCCCCC3)s2)c1.
What is the InChIKey of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide?
The InChIKey is PMEZCWOCSKXNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-29-17-9-10-19(30-2)16(14-17)15-23-20(28)18-8-7-13-27(18)22-25-24-21(31-22)26-11-5-3-4-6-12-26/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,23,28).
What are the key properties of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide?
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 22510924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).