[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C25H23F3N4O2S — CID 71715900

IUPAC[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC(C(F)(F)F)C2CNc2nc3ccccc3o2)c(-c2ccccc2)s1
InChIInChI=1S/C25H23F3N4O2S/c1-15-30-21(22(35-15)16-8-3-2-4-9-16)23(33)32-13-7-10-17(25(26,27)28)19(32)14-29-24-31-18-11-5-6-12-20(18)34-24/h2-6,8-9,11-12,17,19H,7,10,13-14H2,1H3,(H,29,31)
InChIKeyXTDVOZHNKIHADA-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.15
Rot. Bonds5

About [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 71715900) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID71715900
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC(C(F)(F)F)C2CNc2nc3ccccc3o2)c(-c2ccccc2)s1
InChIInChI=1S/C25H23F3N4O2S/c1-15-30-21(22(35-15)16-8-3-2-4-9-16)23(33)32-13-7-10-17(25(26,27)28)19(32)14-29-24-31-18-11-5-6-12-20(18)34-24/h2-6,8-9,11-12,17,19H,7,10,13-14H2,1H3,(H,29,31)
InChIKeyXTDVOZHNKIHADA-UHFFFAOYSA-N
XLogP6.15
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 71715900) is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCCC(C(F)(F)F)C2CNc2nc3ccccc3o2)c(-c2ccccc2)s1.
What is the InChIKey of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is XTDVOZHNKIHADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-15-30-21(22(35-15)16-8-3-2-4-9-16)23(33)32-13-7-10-17(25(26,27)28)19(32)14-29-24-31-18-11-5-6-12-20(18)34-24/h2-6,8-9,11-12,17,19H,7,10,13-14H2,1H3,(H,29,31).
What are the key properties of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 500.55 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-(trifluoromethyl)piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71715900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).