[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate

C22H34N4O4S — CID 22847558

IUPAC[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
SMILESCNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)CCC(=O)N1CCN(C)CC1.O
InChIInChI=1S/C22H32N4O3S.H2O/c1-23-21(30)22(17-6-5-11-24-16-17)10-4-3-7-18(22)29-20(28)9-8-19(27)26-14-12-25(2)13-15-26;/h5-6,11,16,18H,3-4,7-10,12-15H2,1-2H3,(H,23,30);1H2/t18-,22+;/m1./s1
InChIKeyJIDXKCAQQRRDRE-MYXGOWFTSA-N
MW450.61 g/mol
LogP1.08
Rot. Bonds6

About [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate

[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate (PubChem CID 22847558) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate.

Molecular Properties

Compound Name[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
PubChem CID22847558
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Name[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate
SMILESCNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)CCC(=O)N1CCN(C)CC1.O
InChIInChI=1S/C22H32N4O3S.H2O/c1-23-21(30)22(17-6-5-11-24-16-17)10-4-3-7-18(22)29-20(28)9-8-19(27)26-14-12-25(2)13-15-26;/h5-6,11,16,18H,3-4,7-10,12-15H2,1-2H3,(H,23,30);1H2/t18-,22+;/m1./s1
InChIKeyJIDXKCAQQRRDRE-MYXGOWFTSA-N
XLogP1.08
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate?
The IUPAC name of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate (CID 22847558) is [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate.
What is the SMILES notation for [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate?
The canonical SMILES for [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate is CNC(=S)[C@]1(c2cccnc2)CCCC[C@H]1OC(=O)CCC(=O)N1CCN(C)CC1.O.
What is the InChIKey of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate?
The InChIKey is JIDXKCAQQRRDRE-MYXGOWFTSA-N. The full InChI is InChI=1S/C22H32N4O3S.H2O/c1-23-21(30)22(17-6-5-11-24-16-17)10-4-3-7-18(22)29-20(28)9-8-19(27)26-14-12-25(2)13-15-26;/h5-6,11,16,18H,3-4,7-10,12-15H2,1-2H3,(H,23,30);1H2/t18-,22+;/m1./s1.
What are the key properties of [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate?
[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate has a molecular weight of 450.61 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate;hydrate is sourced from PubChem (CID 22847558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).