N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide

C18H22F3N3OS — CID 21381120

IUPACN-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)NC1CC2CCC1C2
InChIInChI=1S/C18H22F3N3OS/c19-18(20,21)16-12-3-1-2-4-13(12)23-17(24-16)26-9-15(25)22-14-8-10-5-6-11(14)7-10/h10-11,14H,1-9H2,(H,22,25)
InChIKeyXZXQTFIVJFVWLT-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.77
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide

N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide (PubChem CID 21381120) has the molecular formula C18H22F3N3OS and a molecular weight of 385.46 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
PubChem CID21381120
Molecular FormulaC18H22F3N3OS
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)NC1CC2CCC1C2
InChIInChI=1S/C18H22F3N3OS/c19-18(20,21)16-12-3-1-2-4-13(12)23-17(24-16)26-9-15(25)22-14-8-10-5-6-11(14)7-10/h10-11,14H,1-9H2,(H,22,25)
InChIKeyXZXQTFIVJFVWLT-UHFFFAOYSA-N
XLogP3.77
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide (CID 21381120) is N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)NC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is XZXQTFIVJFVWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3OS/c19-18(20,21)16-12-3-1-2-4-13(12)23-17(24-16)26-9-15(25)22-14-8-10-5-6-11(14)7-10/h10-11,14H,1-9H2,(H,22,25).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide?
N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 385.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 21381120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).