1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C21H21ClN4O4S2 — CID 3192888

IUPAC1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nnc(COc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClN4O4S2/c22-16-6-8-18(9-7-16)32(28,29)26-12-10-15(11-13-26)20(27)23-21-25-24-19(31-21)14-30-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,23,25,27)
InChIKeyQHWTXKZSENJUBP-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.81
Rot. Bonds7

About 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 3192888) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID3192888
Molecular FormulaC21H21ClN4O4S2
Molecular Weight493.01 g/mol
Exact Mass492.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nnc(COc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClN4O4S2/c22-16-6-8-18(9-7-16)32(28,29)26-12-10-15(11-13-26)20(27)23-21-25-24-19(31-21)14-30-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,23,25,27)
InChIKeyQHWTXKZSENJUBP-UHFFFAOYSA-N
XLogP3.81
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 3192888) is 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is O=C(Nc1nnc(COc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is QHWTXKZSENJUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c22-16-6-8-18(9-7-16)32(28,29)26-12-10-15(11-13-26)20(27)23-21-25-24-19(31-21)14-30-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,23,25,27).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3192888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).