(2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide

C20H26ClN3O2S — CID 7428000

IUPAC(2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide
SMILESCC(C)n1c(S[C@H](C)C(=O)NC2CCCCC2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H26ClN3O2S/c1-12(2)24-19(26)16-10-9-14(21)11-17(16)23-20(24)27-13(3)18(25)22-15-7-5-4-6-8-15/h9-13,15H,4-8H2,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyHDXYEOJXVKFIHX-CYBMUJFWSA-N
MW407.97 g/mol
LogP4.56
Rot. Bonds5

About (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide

(2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide (PubChem CID 7428000) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide
PubChem CID7428000
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name(2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide
SMILESCC(C)n1c(S[C@H](C)C(=O)NC2CCCCC2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H26ClN3O2S/c1-12(2)24-19(26)16-10-9-14(21)11-17(16)23-20(24)27-13(3)18(25)22-15-7-5-4-6-8-15/h9-13,15H,4-8H2,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyHDXYEOJXVKFIHX-CYBMUJFWSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 42980062
(2R)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7739417
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylpropanamide
CID 40681888
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
7-chloro-2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 8726531
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372977
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372976
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51217033
(2R)-N-cyclohexyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 8674952
(2R)-N-cyclohexyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 7870552
1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-cyclohexylurea
CID 3895927
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926043

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide (CID 7428000) is (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide is CC(C)n1c(S[C@H](C)C(=O)NC2CCCCC2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide?
The InChIKey is HDXYEOJXVKFIHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-12(2)24-19(26)16-10-9-14(21)11-17(16)23-20(24)27-13(3)18(25)22-15-7-5-4-6-8-15/h9-13,15H,4-8H2,1-3H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide?
(2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide has a molecular weight of 407.97 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-cyclohexylpropanamide is sourced from PubChem (CID 7428000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).