[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C30H26N8O2S — CID 175708261

IUPAC[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCc1nnn([C@@H](c2ccccc2)C2CCN(C(=O)c3cc(-c4nc5cc(-c6cnsc6)ccc5o4)ccn3)CC2)n1
InChIInChI=1S/C30H26N8O2S/c1-19-34-36-38(35-19)28(20-5-3-2-4-6-20)21-10-13-37(14-11-21)30(39)26-16-23(9-12-31-26)29-33-25-15-22(7-8-27(25)40-29)24-17-32-41-18-24/h2-9,12,15-18,21,28H,10-11,13-14H2,1H3/t28-/m0/s1
InChIKeyLWORAIJCMOOCCH-NDEPHWFRSA-N
MW562.66 g/mol
LogP5.45
Rot. Bonds6

About [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 175708261) has the molecular formula C30H26N8O2S and a molecular weight of 562.66 g/mol. Its IUPAC name is [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
PubChem CID175708261
Molecular FormulaC30H26N8O2S
Molecular Weight562.66 g/mol
Exact Mass562.19
IUPAC Name[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCc1nnn([C@@H](c2ccccc2)C2CCN(C(=O)c3cc(-c4nc5cc(-c6cnsc6)ccc5o4)ccn3)CC2)n1
InChIInChI=1S/C30H26N8O2S/c1-19-34-36-38(35-19)28(20-5-3-2-4-6-20)21-10-13-37(14-11-21)30(39)26-16-23(9-12-31-26)29-33-25-15-22(7-8-27(25)40-29)24-17-32-41-18-24/h2-9,12,15-18,21,28H,10-11,13-14H2,1H3/t28-/m0/s1
InChIKeyLWORAIJCMOOCCH-NDEPHWFRSA-N
XLogP5.45
TPSA115.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The IUPAC name of [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 175708261) is [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is Cc1nnn([C@@H](c2ccccc2)C2CCN(C(=O)c3cc(-c4nc5cc(-c6cnsc6)ccc5o4)ccn3)CC2)n1.
What is the InChIKey of [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The InChIKey is LWORAIJCMOOCCH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26N8O2S/c1-19-34-36-38(35-19)28(20-5-3-2-4-6-20)21-10-13-37(14-11-21)30(39)26-16-23(9-12-31-26)29-33-25-15-22(7-8-27(25)40-29)24-17-32-41-18-24/h2-9,12,15-18,21,28H,10-11,13-14H2,1H3/t28-/m0/s1.
What are the key properties of [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 562.66 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 175708261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).