(4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid

C25H30F3N5O4S — CID 155843061

IUPAC(4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2ccc3c(-c4ncc(C(=O)N5CCCN(C)CC5)s4)noc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N5O2S.C2HF3O2/c1-16-6-10-27(11-7-16)17-4-5-18-19(14-17)30-25-21(18)22-24-15-20(31-22)23(29)28-9-3-8-26(2)12-13-28;3-2(4,5)1(6)7/h4-5,14-16H,3,6-13H2,1-2H3;(H,6,7)
InChIKeyNZVUGWPWKVQBKX-UHFFFAOYSA-N
MW553.61 g/mol
LogP4.60
Rot. Bonds3

About (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid

(4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843061) has the molecular formula C25H30F3N5O4S and a molecular weight of 553.61 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155843061
Molecular FormulaC25H30F3N5O4S
Molecular Weight553.61 g/mol
Exact Mass553.20
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC1CCN(c2ccc3c(-c4ncc(C(=O)N5CCCN(C)CC5)s4)noc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N5O2S.C2HF3O2/c1-16-6-10-27(11-7-16)17-4-5-18-19(14-17)30-25-21(18)22-24-15-20(31-22)23(29)28-9-3-8-26(2)12-13-28;3-2(4,5)1(6)7/h4-5,14-16H,3,6-13H2,1-2H3;(H,6,7)
InChIKeyNZVUGWPWKVQBKX-UHFFFAOYSA-N
XLogP4.60
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155843061) is (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid is CC1CCN(c2ccc3c(-c4ncc(C(=O)N5CCCN(C)CC5)s4)noc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NZVUGWPWKVQBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.C2HF3O2/c1-16-6-10-27(11-7-16)17-4-5-18-19(14-17)30-25-21(18)22-24-15-20(31-22)23(29)28-9-3-8-26(2)12-13-28;3-2(4,5)1(6)7/h4-5,14-16H,3,6-13H2,1-2H3;(H,6,7).
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid?
(4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 553.61 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-[2-[6-(4-methylpiperidin-1-yl)-1,2-benzoxazol-3-yl]-1,3-thiazol-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).