2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)

C34H31F6N7O4S — CID 158275832

IUPAC2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)C1CN(c2ccc(-c3cccc4ncccc34)nn2)CCN1C(=S)Nc1cccc2ncccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29N7S.2C2HF3O2/c1-20(2)28-19-36(17-18-37(28)30(38)33-26-12-4-11-25-23(26)9-6-16-32-25)29-14-13-27(34-35-29)22-7-3-10-24-21(22)8-5-15-31-24;2*3-2(4,5)1(6)7/h3-16,20,28H,17-19H2,1-2H3,(H,33,38);2*(H,6,7)
InChIKeySUOCAWPBKVBZDF-UHFFFAOYSA-N
MW747.72 g/mol
LogP7.05
Rot. Bonds4

About 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)

2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158275832) has the molecular formula C34H31F6N7O4S and a molecular weight of 747.72 g/mol. Its IUPAC name is 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID158275832
Molecular FormulaC34H31F6N7O4S
Molecular Weight747.72 g/mol
Exact Mass747.21
IUPAC Name2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)C1CN(c2ccc(-c3cccc4ncccc34)nn2)CCN1C(=S)Nc1cccc2ncccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29N7S.2C2HF3O2/c1-20(2)28-19-36(17-18-37(28)30(38)33-26-12-4-11-25-23(26)9-6-16-32-25)29-14-13-27(34-35-29)22-7-3-10-24-21(22)8-5-15-31-24;2*3-2(4,5)1(6)7/h3-16,20,28H,17-19H2,1-2H3,(H,33,38);2*(H,6,7)
InChIKeySUOCAWPBKVBZDF-UHFFFAOYSA-N
XLogP7.05
TPSA144.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.72
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid) (CID 158275832) is 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid) is CC(C)C1CN(c2ccc(-c3cccc4ncccc34)nn2)CCN1C(=S)Nc1cccc2ncccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SUOCAWPBKVBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7S.2C2HF3O2/c1-20(2)28-19-36(17-18-37(28)30(38)33-26-12-4-11-25-23(26)9-6-16-32-25)29-14-13-27(34-35-29)22-7-3-10-24-21(22)8-5-15-31-24;2*3-2(4,5)1(6)7/h3-16,20,28H,17-19H2,1-2H3,(H,33,38);2*(H,6,7).
What are the key properties of 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)?
2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 747.72 g/mol, XLogP of 7.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158275832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).