N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide

C28H27N7O3 — CID 72725404

IUPACN-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIInChI=1S/C28H27N7O3/c1-37-22-5-2-17(3-6-22)27(36)33-20-4-7-24-25(13-20)38-28(34-24)23-12-18(14-31-26(23)29)19-15-32-35(16-19)21-8-10-30-11-9-21/h2-7,12-16,21,30H,8-11H2,1H3,(H2,29,31)(H,33,36)
InChIKeyDNCIXRCFBREULX-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.52
Rot. Bonds6

About N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide

N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide (PubChem CID 72725404) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide
PubChem CID72725404
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC NameN-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1
InChIInChI=1S/C28H27N7O3/c1-37-22-5-2-17(3-6-22)27(36)33-20-4-7-24-25(13-20)38-28(34-24)23-12-18(14-31-26(23)29)19-15-32-35(16-19)21-8-10-30-11-9-21/h2-7,12-16,21,30H,8-11H2,1H3,(H2,29,31)(H,33,36)
InChIKeyDNCIXRCFBREULX-UHFFFAOYSA-N
XLogP4.52
TPSA133.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide (CID 72725404) is N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3nc(-c4cc(-c5cnn(C6CCNCC6)c5)cnc4N)oc3c2)cc1.
What is the InChIKey of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide?
The InChIKey is DNCIXRCFBREULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-37-22-5-2-17(3-6-22)27(36)33-20-4-7-24-25(13-20)38-28(34-24)23-12-18(14-31-26(23)29)19-15-32-35(16-19)21-8-10-30-11-9-21/h2-7,12-16,21,30H,8-11H2,1H3,(H2,29,31)(H,33,36).
What are the key properties of N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide?
N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide has a molecular weight of 509.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-1,3-benzoxazol-6-yl]-4-methoxybenzamide is sourced from PubChem (CID 72725404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).