3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine

C28H32N8S — CID 135441185

IUPAC3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine
SMILESc1csc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c3c2)n1
InChIInChI=1S/C28H32N8S/c1-2-11-35(12-3-1)20-8-13-36(14-9-20)21-5-7-24-25(17-21)32-28(31-24)27-22-16-19(4-6-23(22)33-34-27)30-18-26-29-10-15-37-26/h4-7,10,15-17,20,30H,1-3,8-9,11-14,18H2,(H,31,32)(H,33,34)
InChIKeyQMUJWFWCDUXRJK-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.63
Rot. Bonds6

About 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine

3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine (PubChem CID 135441185) has the molecular formula C28H32N8S and a molecular weight of 512.69 g/mol. Its IUPAC name is 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine.

Molecular Properties

Compound Name3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine
PubChem CID135441185
Molecular FormulaC28H32N8S
Molecular Weight512.69 g/mol
Exact Mass512.25
IUPAC Name3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine
SMILESc1csc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c3c2)n1
InChIInChI=1S/C28H32N8S/c1-2-11-35(12-3-1)20-8-13-36(14-9-20)21-5-7-24-25(17-21)32-28(31-24)27-22-16-19(4-6-23(22)33-34-27)30-18-26-29-10-15-37-26/h4-7,10,15-17,20,30H,1-3,8-9,11-14,18H2,(H,31,32)(H,33,34)
InChIKeyQMUJWFWCDUXRJK-UHFFFAOYSA-N
XLogP5.63
TPSA88.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine?
The IUPAC name of 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine (CID 135441185) is 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine.
What is the SMILES notation for 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine?
The canonical SMILES for 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine is c1csc(CNc2ccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c3c2)n1.
What is the InChIKey of 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine?
The InChIKey is QMUJWFWCDUXRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8S/c1-2-11-35(12-3-1)20-8-13-36(14-9-20)21-5-7-24-25(17-21)32-28(31-24)27-22-16-19(4-6-23(22)33-34-27)30-18-26-29-10-15-37-26/h4-7,10,15-17,20,30H,1-3,8-9,11-14,18H2,(H,31,32)(H,33,34).
What are the key properties of 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine?
3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine has a molecular weight of 512.69 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-indazol-5-amine is sourced from PubChem (CID 135441185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).