N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide

C21H30N4O3S — CID 21405179

IUPACN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2ccc(=S)[nH]n2)c1
InChIInChI=1S/C21H30N4O3S/c1-5-6-19(27)23-14-7-9-18(28-13-15(26)12-22-21(2,3)4)16(11-14)17-8-10-20(29)25-24-17/h7-11,15,22,26H,5-6,12-13H2,1-4H3,(H,23,27)(H,25,29)
InChIKeyKDRKESCQDFDTGT-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.67
Rot. Bonds9

About N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide

N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide (PubChem CID 21405179) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide
PubChem CID21405179
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2ccc(=S)[nH]n2)c1
InChIInChI=1S/C21H30N4O3S/c1-5-6-19(27)23-14-7-9-18(28-13-15(26)12-22-21(2,3)4)16(11-14)17-8-10-20(29)25-24-17/h7-11,15,22,26H,5-6,12-13H2,1-4H3,(H,23,27)(H,25,29)
InChIKeyKDRKESCQDFDTGT-UHFFFAOYSA-N
XLogP3.67
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide?
The IUPAC name of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide (CID 21405179) is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide.
What is the SMILES notation for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide?
The canonical SMILES for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide is CCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2ccc(=S)[nH]n2)c1.
What is the InChIKey of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide?
The InChIKey is KDRKESCQDFDTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-5-6-19(27)23-14-7-9-18(28-13-15(26)12-22-21(2,3)4)16(11-14)17-8-10-20(29)25-24-17/h7-11,15,22,26H,5-6,12-13H2,1-4H3,(H,23,27)(H,25,29).
What are the key properties of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide?
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide has a molecular weight of 418.56 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(6-sulfanylidene-1H-pyridazin-3-yl)phenyl]butanamide is sourced from PubChem (CID 21405179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).