(2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide

C21H24N4O4S — CID 71579558

IUPAC(2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc2[nH]c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)c(=O)c2c1
InChIInChI=1S/C21H24N4O4S/c1-29-14-7-8-16-15(12-14)19(27)25(21(28)23-16)17(11-13-5-3-2-4-6-13)18(26)24-20-22-9-10-30-20/h7-10,12-13,17H,2-6,11H2,1H3,(H,23,28)(H,22,24,26)/t17-/m0/s1
InChIKeyDLYIWDJFWWUGFD-KRWDZBQOSA-N
MW428.51 g/mol
LogP3.31
Rot. Bonds6

About (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide

(2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 71579558) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID71579558
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCOc1ccc2[nH]c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)c(=O)c2c1
InChIInChI=1S/C21H24N4O4S/c1-29-14-7-8-16-15(12-14)19(27)25(21(28)23-16)17(11-13-5-3-2-4-6-13)18(26)24-20-22-9-10-30-20/h7-10,12-13,17H,2-6,11H2,1H3,(H,23,28)(H,22,24,26)/t17-/m0/s1
InChIKeyDLYIWDJFWWUGFD-KRWDZBQOSA-N
XLogP3.31
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 71579558) is (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide is COc1ccc2[nH]c(=O)n([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)c(=O)c2c1.
What is the InChIKey of (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is DLYIWDJFWWUGFD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-29-14-7-8-16-15(12-14)19(27)25(21(28)23-16)17(11-13-5-3-2-4-6-13)18(26)24-20-22-9-10-30-20/h7-10,12-13,17H,2-6,11H2,1H3,(H,23,28)(H,22,24,26)/t17-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 428.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-(6-methoxy-2,4-dioxo-1H-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 71579558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).