1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

C22H27N5O4S — CID 20926500

IUPAC1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cccc(CNCc2cccn2-c2nnc(N3CCC(C(=O)O)CC3)s2)c1OC
InChIInChI=1S/C22H27N5O4S/c1-30-18-7-3-5-16(19(18)31-2)13-23-14-17-6-4-10-27(17)22-25-24-21(32-22)26-11-8-15(9-12-26)20(28)29/h3-7,10,15,23H,8-9,11-14H2,1-2H3,(H,28,29)
InChIKeySVFMRLYFRYKVJR-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.94
Rot. Bonds9

About 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 20926500) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID20926500
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cccc(CNCc2cccn2-c2nnc(N3CCC(C(=O)O)CC3)s2)c1OC
InChIInChI=1S/C22H27N5O4S/c1-30-18-7-3-5-16(19(18)31-2)13-23-14-17-6-4-10-27(17)22-25-24-21(32-22)26-11-8-15(9-12-26)20(28)29/h3-7,10,15,23H,8-9,11-14H2,1-2H3,(H,28,29)
InChIKeySVFMRLYFRYKVJR-UHFFFAOYSA-N
XLogP2.94
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 20926636
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46260812
N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine
CID 20926621
2-[[(2,3-dimethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927106
2-[(2,3-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400002
1-(2,3-dimethoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 19625007
4-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104792773
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 1076473
N-[(2,3-dimethoxyphenyl)methyl]-1-phenylmethanamine
CID 769797
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
CID 123132441
1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926721
(1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
CID 155508750

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid (CID 20926500) is 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid is COc1cccc(CNCc2cccn2-c2nnc(N3CCC(C(=O)O)CC3)s2)c1OC.
What is the InChIKey of 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is SVFMRLYFRYKVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-30-18-7-3-5-16(19(18)31-2)13-23-14-17-6-4-10-27(17)22-25-24-21(32-22)26-11-8-15(9-12-26)20(28)29/h3-7,10,15,23H,8-9,11-14H2,1-2H3,(H,28,29).
What are the key properties of 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 457.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[[(2,3-dimethoxyphenyl)methylamino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20926500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).