4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine

C26H25N7OS — CID 146440216

IUPAC4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine
SMILESc1cc(Cc2nc3ccccc3[nH]2)cc(Oc2ncsc2-c2ccnc(NC3CCCNC3)n2)c1
InChIInChI=1S/C26H25N7OS/c1-2-9-21-20(8-1)31-23(32-21)14-17-5-3-7-19(13-17)34-25-24(35-16-29-25)22-10-12-28-26(33-22)30-18-6-4-11-27-15-18/h1-3,5,7-10,12-13,16,18,27H,4,6,11,14-15H2,(H,31,32)(H,28,30,33)
InChIKeyBTHWZQAQDQJCJA-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.02
Rot. Bonds7

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

4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine (PubChem CID 146440216) has the molecular formula C26H25N7OS and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine
PubChem CID146440216
Molecular FormulaC26H25N7OS
Molecular Weight483.60 g/mol
Exact Mass483.18
IUPAC Name4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine
SMILESc1cc(Cc2nc3ccccc3[nH]2)cc(Oc2ncsc2-c2ccnc(NC3CCCNC3)n2)c1
InChIInChI=1S/C26H25N7OS/c1-2-9-21-20(8-1)31-23(32-21)14-17-5-3-7-19(13-17)34-25-24(35-16-29-25)22-10-12-28-26(33-22)30-18-6-4-11-27-15-18/h1-3,5,7-10,12-13,16,18,27H,4,6,11,14-15H2,(H,31,32)(H,28,30,33)
InChIKeyBTHWZQAQDQJCJA-UHFFFAOYSA-N
XLogP5.02
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine?
The IUPAC name of 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine (CID 146440216) is 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine is c1cc(Cc2nc3ccccc3[nH]2)cc(Oc2ncsc2-c2ccnc(NC3CCCNC3)n2)c1.
What is the InChIKey of 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine?
The InChIKey is BTHWZQAQDQJCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7OS/c1-2-9-21-20(8-1)31-23(32-21)14-17-5-3-7-19(13-17)34-25-24(35-16-29-25)22-10-12-28-26(33-22)30-18-6-4-11-27-15-18/h1-3,5,7-10,12-13,16,18,27H,4,6,11,14-15H2,(H,31,32)(H,28,30,33).
What are the key properties of 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine?
4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine has a molecular weight of 483.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 146440216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).