[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone

C23H34N6O2S — CID 95752382

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H34N6O2S/c1-17-14-19(26-22(24-17)29-10-12-31-13-11-29)20(30)28-7-5-6-27(8-9-28)15-18-16-32-21(25-18)23(2,3)4/h14,16H,5-13,15H2,1-4H3
InChIKeyPPRPTZKFPFMDMV-UHFFFAOYSA-N
MW458.63 g/mol
LogP2.72
Rot. Bonds4

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone (PubChem CID 95752382) has the molecular formula C23H34N6O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
PubChem CID95752382
Molecular FormulaC23H34N6O2S
Molecular Weight458.63 g/mol
Exact Mass458.25
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C23H34N6O2S/c1-17-14-19(26-22(24-17)29-10-12-31-13-11-29)20(30)28-7-5-6-27(8-9-28)15-18-16-32-21(25-18)23(2,3)4/h14,16H,5-13,15H2,1-4H3
InChIKeyPPRPTZKFPFMDMV-UHFFFAOYSA-N
XLogP2.72
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752738
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 95752074
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95752295
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857678
[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324359
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 78903026
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
(1,5-dimethylpyrazol-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86893709
[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
CID 92625774
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 78902941

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone (CID 95752382) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone is Cc1cc(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone?
The InChIKey is PPRPTZKFPFMDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2S/c1-17-14-19(26-22(24-17)29-10-12-31-13-11-29)20(30)28-7-5-6-27(8-9-28)15-18-16-32-21(25-18)23(2,3)4/h14,16H,5-13,15H2,1-4H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone has a molecular weight of 458.63 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 95752382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).