(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C21H27N5O3S — CID 92710812

IUPAC(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(N4CCCCC4=O)s3)C2)cc1
InChIInChI=1S/C21H27N5O3S/c1-29-17-9-7-15(8-10-17)13-22-19(28)16-5-4-11-25(14-16)20-23-24-21(30-20)26-12-3-2-6-18(26)27/h7-10,16H,2-6,11-14H2,1H3,(H,22,28)/t16-/m1/s1
InChIKeyJNERLSKWGARRBS-MRXNPFEDSA-N
MW429.55 g/mol
LogP2.60
Rot. Bonds6

About (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 92710812) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID92710812
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(N4CCCCC4=O)s3)C2)cc1
InChIInChI=1S/C21H27N5O3S/c1-29-17-9-7-15(8-10-17)13-22-19(28)16-5-4-11-25(14-16)20-23-24-21(30-20)26-12-3-2-6-18(26)27/h7-10,16H,2-6,11-14H2,1H3,(H,22,28)/t16-/m1/s1
InChIKeyJNERLSKWGARRBS-MRXNPFEDSA-N
XLogP2.60
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513523
(3R)-N-[(4-methylphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710814
N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20958320
(3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92716296
N-[(4-chlorophenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958277
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958285
1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 20958272
(3R)-N-[(3-chlorophenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92703757
N-(3-methoxypropyl)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 22513495
N-[(4-methoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893014
(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92678856
(3R)-N-[(4-methoxyphenyl)methyl]-1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidine-3-carboxamide
CID 95117289

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 92710812) is (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(N4CCCCC4=O)s3)C2)cc1.
What is the InChIKey of (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is JNERLSKWGARRBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-29-17-9-7-15(8-10-17)13-22-19(28)16-5-4-11-25(14-16)20-23-24-21(30-20)26-12-3-2-6-18(26)27/h7-10,16H,2-6,11-14H2,1H3,(H,22,28)/t16-/m1/s1.
What are the key properties of (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92710812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).