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

C20H25N5O3S — CID 92750446

IUPAC(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2c2nnc(N3CCCCC3=O)s2)c1
InChIInChI=1S/C20H25N5O3S/c1-28-15-7-4-6-14(12-15)13-21-18(27)16-8-5-11-24(16)19-22-23-20(29-19)25-10-3-2-9-17(25)26/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,21,27)/t16-/m0/s1
InChIKeyPJXLPUWYJZXIAC-INIZCTEOSA-N
MW415.52 g/mol
LogP2.35
Rot. Bonds6

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

(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 92750446) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID92750446
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2c2nnc(N3CCCCC3=O)s2)c1
InChIInChI=1S/C20H25N5O3S/c1-28-15-7-4-6-14(12-15)13-21-18(27)16-8-5-11-24(16)19-22-23-20(29-19)25-10-3-2-9-17(25)26/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,21,27)/t16-/m0/s1
InChIKeyPJXLPUWYJZXIAC-INIZCTEOSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 92750446) is (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2CCCN2c2nnc(N3CCCCC3=O)s2)c1.
What is the InChIKey of (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is PJXLPUWYJZXIAC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-28-15-7-4-6-14(12-15)13-21-18(27)16-8-5-11-24(16)19-22-23-20(29-19)25-10-3-2-9-17(25)26/h4,6-7,12,16H,2-3,5,8-11,13H2,1H3,(H,21,27)/t16-/m0/s1.
What are the key properties of (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92750446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).