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

C21H27N5O4S — CID 22513420

IUPACN-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1OC
InChIInChI=1S/C21H27N5O4S/c1-29-16-6-3-5-15(18(16)30-2)13-22-19(28)14-8-11-25(12-9-14)20-23-24-21(31-20)26-10-4-7-17(26)27/h3,5-6,14H,4,7-13H2,1-2H3,(H,22,28)
InChIKeyPTRMBPXQQOHJOC-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.21
Rot. Bonds7

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

N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 22513420) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID22513420
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1OC
InChIInChI=1S/C21H27N5O4S/c1-29-16-6-3-5-15(18(16)30-2)13-22-19(28)14-8-11-25(12-9-14)20-23-24-21(31-20)26-10-4-7-17(26)27/h3,5-6,14H,4,7-13H2,1-2H3,(H,22,28)
InChIKeyPTRMBPXQQOHJOC-UHFFFAOYSA-N
XLogP2.21
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513382
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propoxyphenyl)methyl]piperidine-4-carboxamide
CID 22513427
N-(3-methoxybenzyl)-1-[5-(2-oxo-1-pyrrolidinyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide
CID 22513393
N-[(5-bromo-2-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513430
(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 92750446
N-[(2,3-Dimethoxyphenyl)methyl]-2-{methyl[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]amino}acetamide
CID 22513626
N-[(3,4-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 46344974
2-(2,3-Dimethoxyphenyl)-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
CID 355476
1-{5-[(2-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]piperazin-1-YL}-2-oxoethyl)(methyl)amino]-1,3,4-thiadiazol-2-YL}pyrrolidin-2-one
CID 20958086
N-[(2,5-dimethoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20958380
N-[(2-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513424
1-[5-(2-Oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]-N-{[4-(propan-2-yloxy)phenyl]methyl}piperidine-4-carboxamide
CID 22513428

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 22513420) is N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is COc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is PTRMBPXQQOHJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-29-16-6-3-5-15(18(16)30-2)13-22-19(28)14-8-11-25(12-9-14)20-23-24-21(31-20)26-10-4-7-17(26)27/h3,5-6,14H,4,7-13H2,1-2H3,(H,22,28).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 22513420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).