(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid

C21H29N3O3S — CID 154920153

IUPAC(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCCc1nc(CN2CCCN(C(=O)c3ccc(C)c(C)c3)CC2)cs1.O=CO
InChIInChI=1S/C20H27N3OS.CH2O2/c1-4-19-21-18(14-25-19)13-22-8-5-9-23(11-10-22)20(24)17-7-6-15(2)16(3)12-17;2-1-3/h6-7,12,14H,4-5,8-11,13H2,1-3H3;1H,(H,2,3)
InChIKeyFKRUZPBQCQYULU-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.37
Rot. Bonds4

About (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid

(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154920153) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID154920153
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
SMILESCCc1nc(CN2CCCN(C(=O)c3ccc(C)c(C)c3)CC2)cs1.O=CO
InChIInChI=1S/C20H27N3OS.CH2O2/c1-4-19-21-18(14-25-19)13-22-8-5-9-23(11-10-22)20(24)17-7-6-15(2)16(3)12-17;2-1-3/h6-7,12,14H,4-5,8-11,13H2,1-3H3;1H,(H,2,3)
InChIKeyFKRUZPBQCQYULU-UHFFFAOYSA-N
XLogP3.37
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
(3,4-dimethylphenyl)-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 121067580
(3-fluorophenyl)-[4-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 78850827
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 132969827
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
(3,4-dimethoxyphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470579
2,3-dihydro-1H-inden-5-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470789
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
1-[4-[[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17392489
(3-methoxy-4-methylphenyl)-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 46577232
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 46969503

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid (CID 154920153) is (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid is CCc1nc(CN2CCCN(C(=O)c3ccc(C)c(C)c3)CC2)cs1.O=CO.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is FKRUZPBQCQYULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.CH2O2/c1-4-19-21-18(14-25-19)13-22-8-5-9-23(11-10-22)20(24)17-7-6-15(2)16(3)12-17;2-1-3/h6-7,12,14H,4-5,8-11,13H2,1-3H3;1H,(H,2,3).
What are the key properties of (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid?
(3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 403.55 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154920153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).