[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C35H35F3N6O5S2 — CID 175753952

IUPAC[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C33H34N6O3S2.C2HF3O2/c40-32(38-13-4-1-5-14-38)25-20-28(33(41)39-15-6-12-37(16-17-39)21-30-34-11-18-43-30)35-26-10-9-23(19-24(25)26)42-22-31-36-27-7-2-3-8-29(27)44-31;3-2(4,5)1(6)7/h2-3,7-11,18-20H,1,4-6,12-17,21-22H2;(H,6,7)
InChIKeyLWTOTCKWKLFAIV-UHFFFAOYSA-N
MW740.83 g/mol
LogP6.49
Rot. Bonds7

About [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 175753952) has the molecular formula C35H35F3N6O5S2 and a molecular weight of 740.83 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID175753952
Molecular FormulaC35H35F3N6O5S2
Molecular Weight740.83 g/mol
Exact Mass740.21
IUPAC Name[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCCN(Cc2nccs2)CC1
InChIInChI=1S/C33H34N6O3S2.C2HF3O2/c40-32(38-13-4-1-5-14-38)25-20-28(33(41)39-15-6-12-37(16-17-39)21-30-34-11-18-43-30)35-26-10-9-23(19-24(25)26)42-22-31-36-27-7-2-3-8-29(27)44-31;3-2(4,5)1(6)7/h2-3,7-11,18-20H,1,4-6,12-17,21-22H2;(H,6,7)
InChIKeyLWTOTCKWKLFAIV-UHFFFAOYSA-N
XLogP6.49
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.83
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 175753952) is [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ccc2n1)N1CCCN(Cc2nccs2)CC1.
What is the InChIKey of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LWTOTCKWKLFAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3S2.C2HF3O2/c40-32(38-13-4-1-5-14-38)25-20-28(33(41)39-15-6-12-37(16-17-39)21-30-34-11-18-43-30)35-26-10-9-23(19-24(25)26)42-22-31-36-27-7-2-3-8-29(27)44-31;3-2(4,5)1(6)7/h2-3,7-11,18-20H,1,4-6,12-17,21-22H2;(H,6,7).
What are the key properties of [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 740.83 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175753952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).