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

C22H29N5O3S — CID 22513428

IUPAC1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1
InChIInChI=1S/C22H29N5O3S/c1-15(2)30-18-7-5-16(6-8-18)14-23-20(29)17-9-12-26(13-10-17)21-24-25-22(31-21)27-11-3-4-19(27)28/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,23,29)
InChIKeyKBHKOBFVFDJAAP-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.98
Rot. Bonds7

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

1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 22513428) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID22513428
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1
InChIInChI=1S/C22H29N5O3S/c1-15(2)30-18-7-5-16(6-8-18)14-23-20(29)17-9-12-26(13-10-17)21-24-25-22(31-21)27-11-3-4-19(27)28/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,23,29)
InChIKeyKBHKOBFVFDJAAP-UHFFFAOYSA-N
XLogP2.98
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
Cyclopropanecarboxylic acid {5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1462693
N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 22513382
N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1423406
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
4-isopropoxy-N-(5-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 7096122
(2S)-N-[(2-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 92736848
(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 92750446
1-Cyclopentyl-3-[5-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
CID 58430765
1-Cyclopentyl-3-[5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]urea
CID 58430846

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide (CID 22513428) is 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide is CC(C)Oc1ccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)cc1.
What is the InChIKey of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is KBHKOBFVFDJAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-15(2)30-18-7-5-16(6-8-18)14-23-20(29)17-9-12-26(13-10-17)21-24-25-22(31-21)27-11-3-4-19(27)28/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,23,29).
What are the key properties of 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide?
1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 22513428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).