3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C15H19Cl2N5OS2 — CID 68580204

IUPAC3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCSc1nnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1
InChIInChI=1S/C15H19Cl2N5OS2/c1-3-24-15-21-20-14(25-15)22-6-4-9(5-7-22)19-13(23)12-11(17)10(16)8(2)18-12/h9,18H,3-7H2,1-2H3,(H,19,23)
InChIKeyNZFJRMDHQQXOSU-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.99
Rot. Bonds5

About 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 68580204) has the molecular formula C15H19Cl2N5OS2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID68580204
Molecular FormulaC15H19Cl2N5OS2
Molecular Weight420.39 g/mol
Exact Mass419.04
IUPAC Name3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCSc1nnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1
InChIInChI=1S/C15H19Cl2N5OS2/c1-3-24-15-21-20-14(25-15)22-6-4-9(5-7-22)19-13(23)12-11(17)10(16)8(2)18-12/h9,18H,3-7H2,1-2H3,(H,19,23)
InChIKeyNZFJRMDHQQXOSU-UHFFFAOYSA-N
XLogP3.99
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 68580204) is 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is CCSc1nnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1.
What is the InChIKey of 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is NZFJRMDHQQXOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N5OS2/c1-3-24-15-21-20-14(25-15)22-6-4-9(5-7-22)19-13(23)12-11(17)10(16)8(2)18-12/h9,18H,3-7H2,1-2H3,(H,19,23).
What are the key properties of 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 68580204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).