1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C21H30N4O5S2 — CID 16557257

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)s1
InChIInChI=1S/C21H30N4O5S2/c1-5-14(6-2)20-23-24-21(31-20)22-19(26)15-9-11-25(12-10-15)32(27,28)16-7-8-17(29-3)18(13-16)30-4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,22,24,26)
InChIKeyHYPLVZQGJZPCTQ-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.50
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 16557257) has the molecular formula C21H30N4O5S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID16557257
Molecular FormulaC21H30N4O5S2
Molecular Weight482.63 g/mol
Exact Mass482.17
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)s1
InChIInChI=1S/C21H30N4O5S2/c1-5-14(6-2)20-23-24-21(31-20)22-19(26)15-9-11-25(12-10-15)32(27,28)16-7-8-17(29-3)18(13-16)30-4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,22,24,26)
InChIKeyHYPLVZQGJZPCTQ-UHFFFAOYSA-N
XLogP3.50
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 16557257) is 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCC(CC)c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)s1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is HYPLVZQGJZPCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S2/c1-5-14(6-2)20-23-24-21(31-20)22-19(26)15-9-11-25(12-10-15)32(27,28)16-7-8-17(29-3)18(13-16)30-4/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,22,24,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16557257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).