N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C22H27F3N4OS — CID 3143966

IUPACN-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIInChI=1S/C22H27F3N4OS/c1-3-29(4-2)13-7-12-26-18(30)14-31-21-27-19-16-9-6-5-8-15(16)10-11-17(19)20(28-21)22(23,24)25/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H,26,30)
InChIKeySQOBYFYNVYYZFE-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.20
Rot. Bonds9

About N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 3143966) has the molecular formula C22H27F3N4OS and a molecular weight of 452.55 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID3143966
Molecular FormulaC22H27F3N4OS
Molecular Weight452.55 g/mol
Exact Mass452.19
IUPAC NameN-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIInChI=1S/C22H27F3N4OS/c1-3-29(4-2)13-7-12-26-18(30)14-31-21-27-19-16-9-6-5-8-15(16)10-11-17(19)20(28-21)22(23,24)25/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H,26,30)
InChIKeySQOBYFYNVYYZFE-UHFFFAOYSA-N
XLogP4.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 3143966) is N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is CCN(CC)CCCNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is SQOBYFYNVYYZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4OS/c1-3-29(4-2)13-7-12-26-18(30)14-31-21-27-19-16-9-6-5-8-15(16)10-11-17(19)20(28-21)22(23,24)25/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 452.55 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3143966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).