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

C23H29N5O3S — CID 20889517

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)cc1OC
InChIInChI=1S/C23H29N5O3S/c1-15-5-6-16(2)28(15)23-26-25-22(32-23)27-11-9-18(10-12-27)21(29)24-14-17-7-8-19(30-3)20(13-17)31-4/h5-8,13,18H,9-12,14H2,1-4H3,(H,24,29)
InChIKeyJKOKXFSIEPWHIG-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.50
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 20889517) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID20889517
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)cc1OC
InChIInChI=1S/C23H29N5O3S/c1-15-5-6-16(2)28(15)23-26-25-22(32-23)27-11-9-18(10-12-27)21(29)24-14-17-7-8-19(30-3)20(13-17)31-4/h5-8,13,18H,9-12,14H2,1-4H3,(H,24,29)
InChIKeyJKOKXFSIEPWHIG-UHFFFAOYSA-N
XLogP3.50
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92901597
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 20889478
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-[(3,4-dimethoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55349746
N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20958320
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46326719
N-[(3,4-dimethoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
CID 45498313
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 28550165
N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethyl-3-methylpyrazolo[5,4-c]pyridin-7-yl)piperidine-4-carboxamide
CID 50840161
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 20889474

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 20889517) is N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is JKOKXFSIEPWHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-15-5-6-16(2)28(15)23-26-25-22(32-23)27-11-9-18(10-12-27)21(29)24-14-17-7-8-19(30-3)20(13-17)31-4/h5-8,13,18H,9-12,14H2,1-4H3,(H,24,29).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20889517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).