6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one

C34H47FN8O2S — CID 177148853

IUPAC6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one
SMILESCN(C)CCCCCC(=O)N1CCN(CC(=O)N2CCN(c3ccc4nc(-c5ccc(N6CCC(F)C6)nc5)sc4c3)CC2)CC1
InChIInChI=1S/C34H47FN8O2S/c1-38(2)12-5-3-4-6-32(44)41-16-14-39(15-17-41)25-33(45)42-20-18-40(19-21-42)28-8-9-29-30(22-28)46-34(37-29)26-7-10-31(36-23-26)43-13-11-27(35)24-43/h7-10,22-23,27H,3-6,11-21,24-25H2,1-2H3
InChIKeyBDJDKIYMKJBAIJ-UHFFFAOYSA-N
MW650.87 g/mol
LogP3.82
Rot. Bonds11

About 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one

6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one (PubChem CID 177148853) has the molecular formula C34H47FN8O2S and a molecular weight of 650.87 g/mol. Its IUPAC name is 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one
PubChem CID177148853
Molecular FormulaC34H47FN8O2S
Molecular Weight650.87 g/mol
Exact Mass650.35
IUPAC Name6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one
SMILESCN(C)CCCCCC(=O)N1CCN(CC(=O)N2CCN(c3ccc4nc(-c5ccc(N6CCC(F)C6)nc5)sc4c3)CC2)CC1
InChIInChI=1S/C34H47FN8O2S/c1-38(2)12-5-3-4-6-32(44)41-16-14-39(15-17-41)25-33(45)42-20-18-40(19-21-42)28-8-9-29-30(22-28)46-34(37-29)26-7-10-31(36-23-26)43-13-11-27(35)24-43/h7-10,22-23,27H,3-6,11-21,24-25H2,1-2H3
InChIKeyBDJDKIYMKJBAIJ-UHFFFAOYSA-N
XLogP3.82
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one with MolForge

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Related Compounds

2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone
CID 177148864
1-[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-4-methylpiperazin-2-one
CID 146272225
4-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123937349
1-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-N-(oxetan-3-yl)piperidin-4-amine
CID 172595362
1-[2-[6-(4-ethylpiperidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]prop-2-en-1-one
CID 143516856
2-fluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]acetamide
CID 174577285
1-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-N-(oxetan-3-yl)piperidin-4-amine
CID 172595458
[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate
CID 67276495
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
2-[6-[4-(4-fluorobutoxy)piperidin-1-yl]-3-pyridinyl]-1,3-benzothiazole
CID 146171943
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597
ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate
CID 24803563

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one (CID 177148853) is 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one is CN(C)CCCCCC(=O)N1CCN(CC(=O)N2CCN(c3ccc4nc(-c5ccc(N6CCC(F)C6)nc5)sc4c3)CC2)CC1.
What is the InChIKey of 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one?
The InChIKey is BDJDKIYMKJBAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN8O2S/c1-38(2)12-5-3-4-6-32(44)41-16-14-39(15-17-41)25-33(45)42-20-18-40(19-21-42)28-8-9-29-30(22-28)46-34(37-29)26-7-10-31(36-23-26)43-13-11-27(35)24-43/h7-10,22-23,27H,3-6,11-21,24-25H2,1-2H3.
What are the key properties of 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one?
6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one has a molecular weight of 650.87 g/mol, XLogP of 3.82, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1-[4-[2-[4-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 177148853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).