4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

C22H24N4O2S — CID 58107348

IUPAC4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCc1cccc([N+](=O)[O-])c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H24N4O2S/c1-17-7-5-10-20(26(27)28)21(17)25-12-6-11-24(13-14-25)15-19-16-29-22(23-19)18-8-3-2-4-9-18/h2-5,7-10,16H,6,11-15H2,1H3
InChIKeyRZXMPVYEYJIANZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.74
Rot. Bonds5

About 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 58107348) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID58107348
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCc1cccc([N+](=O)[O-])c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H24N4O2S/c1-17-7-5-10-20(26(27)28)21(17)25-12-6-11-24(13-14-25)15-19-16-29-22(23-19)18-8-3-2-4-9-18/h2-5,7-10,16H,6,11-15H2,1H3
InChIKeyRZXMPVYEYJIANZ-UHFFFAOYSA-N
XLogP4.74
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 58107348) is 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is Cc1cccc([N+](=O)[O-])c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is RZXMPVYEYJIANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-17-7-5-10-20(26(27)28)21(17)25-12-6-11-24(13-14-25)15-19-16-29-22(23-19)18-8-3-2-4-9-18/h2-5,7-10,16H,6,11-15H2,1H3.
What are the key properties of 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 408.53 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methyl-6-nitrophenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 58107348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).