(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide

C20H21FN4O2S — CID 71295771

IUPAC(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1
InChIKeyHETBALZVBPDEQB-KRWDZBQOSA-N
MW400.48 g/mol
LogP4.14
Rot. Bonds5

About (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide

(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 71295771) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID71295771
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(Nc1nccs1)[C@H](CC1CCCCC1)n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1
InChIKeyHETBALZVBPDEQB-KRWDZBQOSA-N
XLogP4.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 71295771) is (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide is O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1cnc2ccc(F)cc2c1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is HETBALZVBPDEQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide?
(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 400.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 71295771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).