4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

C23H25N5S — CID 70809652

IUPAC4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCn1ncc2cccc(N3CCCN(Cc4csc(-c5ccccc5)n4)CC3)c21
InChIInChI=1S/C23H25N5S/c1-26-22-19(15-24-26)9-5-10-21(22)28-12-6-11-27(13-14-28)16-20-17-29-23(25-20)18-7-3-2-4-8-18/h2-5,7-10,15,17H,6,11-14,16H2,1H3
InChIKeyKZOZGINZZQXYTM-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.41
Rot. Bonds4

About 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole

4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 70809652) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID70809652
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESCn1ncc2cccc(N3CCCN(Cc4csc(-c5ccccc5)n4)CC3)c21
InChIInChI=1S/C23H25N5S/c1-26-22-19(15-24-26)9-5-10-21(22)28-12-6-11-27(13-14-28)16-20-17-29-23(25-20)18-7-3-2-4-8-18/h2-5,7-10,15,17H,6,11-14,16H2,1H3
InChIKeyKZOZGINZZQXYTM-UHFFFAOYSA-N
XLogP4.41
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 70809652) is 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is Cn1ncc2cccc(N3CCCN(Cc4csc(-c5ccccc5)n4)CC3)c21.
What is the InChIKey of 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is KZOZGINZZQXYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c1-26-22-19(15-24-26)9-5-10-21(22)28-12-6-11-27(13-14-28)16-20-17-29-23(25-20)18-7-3-2-4-8-18/h2-5,7-10,15,17H,6,11-14,16H2,1H3.
What are the key properties of 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole?
4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 403.56 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-methylindazol-7-yl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 70809652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).