3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

C32H38N4O2S — CID 58246482

IUPAC3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(CCn5c(=O)[nH]c6ccccc6c5=O)CC4)n3)ccc21
InChIInChI=1S/C32H38N4O2S/c1-31(2)13-14-32(3,4)25-19-22(9-10-24(25)31)27-20-39-28(33-27)21-11-15-35(16-12-21)17-18-36-29(37)23-7-5-6-8-26(23)34-30(36)38/h5-10,19-21H,11-18H2,1-4H3,(H,34,38)
InChIKeyFWOVXYGQPKEHPE-UHFFFAOYSA-N
MW542.75 g/mol
LogP6.04
Rot. Bonds5

About 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione (PubChem CID 58246482) has the molecular formula C32H38N4O2S and a molecular weight of 542.75 g/mol. Its IUPAC name is 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
PubChem CID58246482
Molecular FormulaC32H38N4O2S
Molecular Weight542.75 g/mol
Exact Mass542.27
IUPAC Name3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(CCn5c(=O)[nH]c6ccccc6c5=O)CC4)n3)ccc21
InChIInChI=1S/C32H38N4O2S/c1-31(2)13-14-32(3,4)25-19-22(9-10-24(25)31)27-20-39-28(33-27)21-11-15-35(16-12-21)17-18-36-29(37)23-7-5-6-8-26(23)34-30(36)38/h5-10,19-21H,11-18H2,1-4H3,(H,34,38)
InChIKeyFWOVXYGQPKEHPE-UHFFFAOYSA-N
XLogP6.04
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione (CID 58246482) is 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione is CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(CCn5c(=O)[nH]c6ccccc6c5=O)CC4)n3)ccc21.
What is the InChIKey of 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is FWOVXYGQPKEHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S/c1-31(2)13-14-32(3,4)25-19-22(9-10-24(25)31)27-20-39-28(33-27)21-11-15-35(16-12-21)17-18-36-29(37)23-7-5-6-8-26(23)34-30(36)38/h5-10,19-21H,11-18H2,1-4H3,(H,34,38).
What are the key properties of 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione?
3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 542.75 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58246482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).