N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

C22H29N5O2S — CID 78820641

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCc1cc(C)n(CCCNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)n1
InChIInChI=1S/C22H29N5O2S/c1-16-15-17(2)27(25-16)14-8-12-23-20(28)11-4-3-7-13-26-21(29)18-9-5-6-10-19(18)24-22(26)30/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyYHVVZDVZQYMHGO-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.64
Rot. Bonds10

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (PubChem CID 78820641) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
PubChem CID78820641
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
SMILESCc1cc(C)n(CCCNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)n1
InChIInChI=1S/C22H29N5O2S/c1-16-15-17(2)27(25-16)14-8-12-23-20(28)11-4-3-7-13-26-21(29)18-9-5-6-10-19(18)24-22(26)30/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyYHVVZDVZQYMHGO-UHFFFAOYSA-N
XLogP3.64
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide with MolForge

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Related Compounds

N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 3461189
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 31218879
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-(2-benzylsulfanylethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 5161712
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
6-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]hexanamide
CID 115597233
N-[4-(4-fluorophenoxy)butyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 42572495
N-[2-(tert-butylamino)-2-oxoethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 24550344
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 56543554
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]hexanamide
CID 26081869
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide (CID 78820641) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is Cc1cc(C)n(CCCNC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
The InChIKey is YHVVZDVZQYMHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-16-15-17(2)27(25-16)14-8-12-23-20(28)11-4-3-7-13-26-21(29)18-9-5-6-10-19(18)24-22(26)30/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,23,28)(H,24,30).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide has a molecular weight of 427.57 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide is sourced from PubChem (CID 78820641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).