N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide

C24H25N5O4S — CID 3200707

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1
InChIInChI=1S/C24H25N5O4S/c30-23(27-18-4-2-1-3-5-18)22(17-8-10-25-11-9-17)29(24(31)19-13-26-34-28-19)14-16-6-7-20-21(12-16)33-15-32-20/h6-13,18,22H,1-5,14-15H2,(H,27,30)
InChIKeyBGSVSADZEMUBIT-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.49
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 3200707) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID3200707
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1
InChIInChI=1S/C24H25N5O4S/c30-23(27-18-4-2-1-3-5-18)22(17-8-10-25-11-9-17)29(24(31)19-13-26-34-28-19)14-16-6-7-20-21(12-16)33-15-32-20/h6-13,18,22H,1-5,14-15H2,(H,27,30)
InChIKeyBGSVSADZEMUBIT-UHFFFAOYSA-N
XLogP3.49
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide (CID 3200707) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide is O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is BGSVSADZEMUBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c30-23(27-18-4-2-1-3-5-18)22(17-8-10-25-11-9-17)29(24(31)19-13-26-34-28-19)14-16-6-7-20-21(12-16)33-15-32-20/h6-13,18,22H,1-5,14-15H2,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 3200707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).