[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate

C31H36FN7O4S — CID 88542187

IUPAC[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate
SMILESCN(C)C1CN(C2CCN(OC(=O)Nc3cc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)C1
InChIInChI=1S/C31H36FN7O4S/c1-37(2)25-19-38(20-25)24-12-15-39(16-13-24)43-31(41)35-28-18-27(11-14-33-28)42-26-9-7-23(8-10-26)34-30(44)36-29(40)17-21-3-5-22(32)6-4-21/h3-11,14,18,24-25H,12-13,15-17,19-20H2,1-2H3,(H,33,35,41)(H2,34,36,40,44)
InChIKeyMYXKPQCKCWGNIW-UHFFFAOYSA-N
MW621.74 g/mol
LogP4.24
Rot. Bonds9

About [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate

[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate (PubChem CID 88542187) has the molecular formula C31H36FN7O4S and a molecular weight of 621.74 g/mol. Its IUPAC name is [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate
PubChem CID88542187
Molecular FormulaC31H36FN7O4S
Molecular Weight621.74 g/mol
Exact Mass621.25
IUPAC Name[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate
SMILESCN(C)C1CN(C2CCN(OC(=O)Nc3cc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)C1
InChIInChI=1S/C31H36FN7O4S/c1-37(2)25-19-38(20-25)24-12-15-39(16-13-24)43-31(41)35-28-18-27(11-14-33-28)42-26-9-7-23(8-10-26)34-30(44)36-29(40)17-21-3-5-22(32)6-4-21/h3-11,14,18,24-25H,12-13,15-17,19-20H2,1-2H3,(H,33,35,41)(H2,34,36,40,44)
InChIKeyMYXKPQCKCWGNIW-UHFFFAOYSA-N
XLogP4.24
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.74
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
CID 67984345
N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 23152968
1-N-[4-[[2-[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-pyridinyl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 59596908
4-[2-(dimethylamino)ethyl]-N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]piperazine-1-carboxamide
CID 23153171
N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
CID 59011650
N-[[4-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59011619
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59011630
4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
CID 87651103
N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
CID 87651816
N-[4-[3-fluoro-4-[2-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 155539567
N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride
CID 131730212
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate?
The IUPAC name of [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate (CID 88542187) is [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate.
What is the SMILES notation for [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate?
The canonical SMILES for [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate is CN(C)C1CN(C2CCN(OC(=O)Nc3cc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)C1.
What is the InChIKey of [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate?
The InChIKey is MYXKPQCKCWGNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4S/c1-37(2)25-19-38(20-25)24-12-15-39(16-13-24)43-31(41)35-28-18-27(11-14-33-28)42-26-9-7-23(8-10-26)34-30(44)36-29(40)17-21-3-5-22(32)6-4-21/h3-11,14,18,24-25H,12-13,15-17,19-20H2,1-2H3,(H,33,35,41)(H2,34,36,40,44).
What are the key properties of [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate?
[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate has a molecular weight of 621.74 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 88542187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).