O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate

C23H27ClFN5O3S — CID 87639729

IUPACO-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate
SMILESO=C(Nc1ccc(C(=O)NNC(=S)ONCCCN2CCCCC2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C23H27ClFN5O3S/c24-19-15-16(27-21(31)18-7-2-3-8-20(18)25)9-10-17(19)22(32)28-29-23(34)33-26-11-6-14-30-12-4-1-5-13-30/h2-3,7-10,15,26H,1,4-6,11-14H2,(H,27,31)(H,28,32)(H,29,34)
InChIKeyRNVZIWAMMJKPDQ-UHFFFAOYSA-N
MW508.02 g/mol
LogP3.65
Rot. Bonds8

About O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate

O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate (PubChem CID 87639729) has the molecular formula C23H27ClFN5O3S and a molecular weight of 508.02 g/mol. Its IUPAC name is O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate.

Molecular Properties

Compound NameO-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate
PubChem CID87639729
Molecular FormulaC23H27ClFN5O3S
Molecular Weight508.02 g/mol
Exact Mass507.15
IUPAC NameO-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate
SMILESO=C(Nc1ccc(C(=O)NNC(=S)ONCCCN2CCCCC2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C23H27ClFN5O3S/c24-19-15-16(27-21(31)18-7-2-3-8-20(18)25)9-10-17(19)22(32)28-29-23(34)33-26-11-6-14-30-12-4-1-5-13-30/h2-3,7-10,15,26H,1,4-6,11-14H2,(H,27,31)(H,28,32)(H,29,34)
InChIKeyRNVZIWAMMJKPDQ-UHFFFAOYSA-N
XLogP3.65
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(3-piperidin-1-ylpropylamino)methyl]phenyl]benzamide
CID 26464004
1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
CID 8625148
N-[4-[5-[3-(azepan-1-yl)propylamino]-1,3,4-oxadiazol-2-yl]phenyl]-2-fluorobenzamide;hydrochloride
CID 24786137
2-chloro-N-[3-chloro-4-[(2-piperidin-1-ylacetyl)amino]phenyl]benzamide chloride
CID 53347149
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
4-[2-(azepan-1-yl)ethylcarbamoylamino]-2-chloro-N-ethylbenzamide
CID 118775045
N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
CID 15955499

Frequently Asked Questions

What is the IUPAC name of O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate?
The IUPAC name of O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate (CID 87639729) is O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate.
What is the SMILES notation for O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate?
The canonical SMILES for O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate is O=C(Nc1ccc(C(=O)NNC(=S)ONCCCN2CCCCC2)c(Cl)c1)c1ccccc1F.
What is the InChIKey of O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate?
The InChIKey is RNVZIWAMMJKPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O3S/c24-19-15-16(27-21(31)18-7-2-3-8-20(18)25)9-10-17(19)22(32)28-29-23(34)33-26-11-6-14-30-12-4-1-5-13-30/h2-3,7-10,15,26H,1,4-6,11-14H2,(H,27,31)(H,28,32)(H,29,34).
What are the key properties of O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate?
O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate has a molecular weight of 508.02 g/mol, XLogP of 3.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-piperidin-1-ylpropylamino) N-[[2-chloro-4-[(2-fluorobenzoyl)amino]benzoyl]amino]carbamothioate is sourced from PubChem (CID 87639729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).