4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one

C21H26N4O3S — CID 118736879

IUPAC4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one
SMILESCOCCOC1CCC(Nc2nc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIInChI=1S/C21H26N4O3S/c1-25-18-8-3-14(19-12-22-13-29-19)11-17(18)20(24-21(25)26)23-15-4-6-16(7-5-15)28-10-9-27-2/h3,8,11-13,15-16H,4-7,9-10H2,1-2H3,(H,23,24,26)
InChIKeySOJGGKJWRAVHNW-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.44
Rot. Bonds7

About 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one

4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one (PubChem CID 118736879) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one.

Molecular Properties

Compound Name4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one
PubChem CID118736879
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one
SMILESCOCCOC1CCC(Nc2nc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1
InChIInChI=1S/C21H26N4O3S/c1-25-18-8-3-14(19-12-22-13-29-19)11-17(18)20(24-21(25)26)23-15-4-6-16(7-5-15)28-10-9-27-2/h3,8,11-13,15-16H,4-7,9-10H2,1-2H3,(H,23,24,26)
InChIKeySOJGGKJWRAVHNW-UHFFFAOYSA-N
XLogP3.44
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-8-methyl-6-(1,3-thiazol-5-yl)-1H-quinolin-2-one
CID 118736855
CD38 inhibitor 1
CID 118736856
4-[[4-(2-Methoxyethoxy)cyclohexyl]amino]-1,8-dimethyl-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736857
4-[(4-methoxycyclohexyl)amino]-8-methyl-6-(1,3-thiazol-5-yl)-1H-quinolin-2-one
CID 118736859
4-[(4-Methoxycyclohexyl)amino]-1,8-dimethyl-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736861
4-[(4-methoxycyclohexyl)amino]-8-methyl-6-(1,3-thiazol-5-yl)-1H-quinazolin-2-one
CID 118736878
1-Methyl-4-(oxan-4-ylamino)-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736852
4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-6-(1,3-thiazol-5-yl)-1H-quinolin-2-one
CID 118736854
1-Ethyl-4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736858
4-[(4-Methoxycyclohexyl)amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736860
4-[(4-Hydroxycyclohexyl)amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one
CID 118736862
4-[(4-Methoxycyclohexyl)amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one
CID 118736880

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one?
The IUPAC name of 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one (CID 118736879) is 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one.
What is the SMILES notation for 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one?
The canonical SMILES for 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one is COCCOC1CCC(Nc2nc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1.
What is the InChIKey of 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one?
The InChIKey is SOJGGKJWRAVHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-25-18-8-3-14(19-12-22-13-29-19)11-17(18)20(24-21(25)26)23-15-4-6-16(7-5-15)28-10-9-27-2/h3,8,11-13,15-16H,4-7,9-10H2,1-2H3,(H,23,24,26).
What are the key properties of 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one?
4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one has a molecular weight of 414.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinazolin-2-one is sourced from PubChem (CID 118736879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).