N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C20H20N4OS2 — CID 39505038

IUPACN-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)nc1)c1ccccc1SCc1cscn1
InChIInChI=1S/C20H20N4OS2/c25-20(23-15-7-8-19(21-11-15)24-9-3-4-10-24)17-5-1-2-6-18(17)27-13-16-12-26-14-22-16/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H,23,25)
InChIKeyOGJFGBXRFIFCMK-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.68
Rot. Bonds6

About N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 39505038) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID39505038
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC NameN-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)nc1)c1ccccc1SCc1cscn1
InChIInChI=1S/C20H20N4OS2/c25-20(23-15-7-8-19(21-11-15)24-9-3-4-10-24)17-5-1-2-6-18(17)27-13-16-12-26-14-22-16/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H,23,25)
InChIKeyOGJFGBXRFIFCMK-UHFFFAOYSA-N
XLogP4.68
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 39505038) is N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is O=C(Nc1ccc(N2CCCC2)nc1)c1ccccc1SCc1cscn1.
What is the InChIKey of N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is OGJFGBXRFIFCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c25-20(23-15-7-8-19(21-11-15)24-9-3-4-10-24)17-5-1-2-6-18(17)27-13-16-12-26-14-22-16/h1-2,5-8,11-12,14H,3-4,9-10,13H2,(H,23,25).
What are the key properties of N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 396.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 39505038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).