[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride

C24H34Cl2FN5O2S2 — CID 87654855

IUPAC[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)Oc2cc(F)ccc2/C=C2\SC(N3CCCCN3)=NC2=S)CC1.Cl.Cl
InChIInChI=1S/C24H32FN5O2S2.2ClH/c1-3-28(4-2)19-9-13-29(14-10-19)24(31)32-20-16-18(25)8-7-17(20)15-21-22(33)27-23(34-21)30-12-6-5-11-26-30;;/h7-8,15-16,19,26H,3-6,9-14H2,1-2H3;2*1H/b21-15-;;
InChIKeyNTXNVJBGYRESGR-BLUKMUHWSA-N
MW578.61 g/mol
LogP5.35
Rot. Bonds5

About [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride

[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride (PubChem CID 87654855) has the molecular formula C24H34Cl2FN5O2S2 and a molecular weight of 578.61 g/mol. Its IUPAC name is [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
PubChem CID87654855
Molecular FormulaC24H34Cl2FN5O2S2
Molecular Weight578.61 g/mol
Exact Mass577.15
IUPAC Name[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
SMILESCCN(CC)C1CCN(C(=O)Oc2cc(F)ccc2/C=C2\SC(N3CCCCN3)=NC2=S)CC1.Cl.Cl
InChIInChI=1S/C24H32FN5O2S2.2ClH/c1-3-28(4-2)19-9-13-29(14-10-19)24(31)32-20-16-18(25)8-7-17(20)15-21-22(33)27-23(34-21)30-12-6-5-11-26-30;;/h7-8,15-16,19,26H,3-6,9-14H2,1-2H3;2*1H/b21-15-;;
InChIKeyNTXNVJBGYRESGR-BLUKMUHWSA-N
XLogP5.35
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride?
The IUPAC name of [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride (CID 87654855) is [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride.
What is the SMILES notation for [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride?
The canonical SMILES for [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride is CCN(CC)C1CCN(C(=O)Oc2cc(F)ccc2/C=C2\SC(N3CCCCN3)=NC2=S)CC1.Cl.Cl.
What is the InChIKey of [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride?
The InChIKey is NTXNVJBGYRESGR-BLUKMUHWSA-N. The full InChI is InChI=1S/C24H32FN5O2S2.2ClH/c1-3-28(4-2)19-9-13-29(14-10-19)24(31)32-20-16-18(25)8-7-17(20)15-21-22(33)27-23(34-21)30-12-6-5-11-26-30;;/h7-8,15-16,19,26H,3-6,9-14H2,1-2H3;2*1H/b21-15-;;.
What are the key properties of [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride?
[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride has a molecular weight of 578.61 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 87654855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).