N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C23H26F6N4O2S — CID 43990991

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc1=O)CCCC2
InChIInChI=1S/C23H26F6N4O2S/c1-32(2)8-5-9-33-18-7-4-3-6-17(18)20(31-21(33)35)36-13-19(34)30-16-11-14(22(24,25)26)10-15(12-16)23(27,28)29/h10-12H,3-9,13H2,1-2H3,(H,30,34)
InChIKeyXCMGGIAPBGKFOD-UHFFFAOYSA-N
MW536.54 g/mol
LogP4.84
Rot. Bonds8

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 43990991) has the molecular formula C23H26F6N4O2S and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID43990991
Molecular FormulaC23H26F6N4O2S
Molecular Weight536.54 g/mol
Exact Mass536.17
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc1=O)CCCC2
InChIInChI=1S/C23H26F6N4O2S/c1-32(2)8-5-9-33-18-7-4-3-6-17(18)20(31-21(33)35)36-13-19(34)30-16-11-14(22(24,25)26)10-15(12-16)23(27,28)29/h10-12H,3-9,13H2,1-2H3,(H,30,34)
InChIKeyXCMGGIAPBGKFOD-UHFFFAOYSA-N
XLogP4.84
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 43990991) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is CN(C)CCCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc1=O)CCCC2.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is XCMGGIAPBGKFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N4O2S/c1-32(2)8-5-9-33-18-7-4-3-6-17(18)20(31-21(33)35)36-13-19(34)30-16-11-14(22(24,25)26)10-15(12-16)23(27,28)29/h10-12H,3-9,13H2,1-2H3,(H,30,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 536.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 43990991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).