[(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H25FN4O2S — CID 70694257

IUPAC[(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2[C@H](CNc3nc4ccccc4o3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H25FN4O2S/c1-15-6-5-7-19(14-27-25-29-20-8-3-4-9-21(20)32-25)30(15)24(31)22-23(33-16(2)28-22)17-10-12-18(26)13-11-17/h3-4,8-13,15,19H,5-7,14H2,1-2H3,(H,27,29)/t15-,19-/m0/s1
InChIKeyFVXDIUWLPYTCGR-KXBFYZLASA-N
MW464.57 g/mol
LogP5.89
Rot. Bonds5

About [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 70694257) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID70694257
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name[(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2[C@H](CNc3nc4ccccc4o3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H25FN4O2S/c1-15-6-5-7-19(14-27-25-29-20-8-3-4-9-21(20)32-25)30(15)24(31)22-23(33-16(2)28-22)17-10-12-18(26)13-11-17/h3-4,8-13,15,19H,5-7,14H2,1-2H3,(H,27,29)/t15-,19-/m0/s1
InChIKeyFVXDIUWLPYTCGR-KXBFYZLASA-N
XLogP5.89
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 70694257) is [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2[C@H](CNc3nc4ccccc4o3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is FVXDIUWLPYTCGR-KXBFYZLASA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-15-6-5-7-19(14-27-25-29-20-8-3-4-9-21(20)32-25)30(15)24(31)22-23(33-16(2)28-22)17-10-12-18(26)13-11-17/h3-4,8-13,15,19H,5-7,14H2,1-2H3,(H,27,29)/t15-,19-/m0/s1.
What are the key properties of [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 464.57 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-6-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 70694257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).