N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide

C22H27ClN4O3S — CID 17110148

IUPACN-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN4O3S/c1-2-3-4-7-20(28)25-22(31)24-16-8-9-18(17(23)15-16)26-10-12-27(13-11-26)21(29)19-6-5-14-30-19/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H2,24,25,28,31)
InChIKeyQIHKRAFWXLWUBT-UHFFFAOYSA-N
MW463.00 g/mol
LogP4.29
Rot. Bonds7

About N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide

N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide (PubChem CID 17110148) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
PubChem CID17110148
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC NameN-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
InChIInChI=1S/C22H27ClN4O3S/c1-2-3-4-7-20(28)25-22(31)24-16-8-9-18(17(23)15-16)26-10-12-27(13-11-26)21(29)19-6-5-14-30-19/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H2,24,25,28,31)
InChIKeyQIHKRAFWXLWUBT-UHFFFAOYSA-N
XLogP4.29
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 3953714
(E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17318032
3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317994
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
CID 17116278
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 3633736
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17318021
5-bromo-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318017
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 71951983
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 1092657
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 823754

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide (CID 17110148) is N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide?
The InChIKey is QIHKRAFWXLWUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-2-3-4-7-20(28)25-22(31)24-16-8-9-18(17(23)15-16)26-10-12-27(13-11-26)21(29)19-6-5-14-30-19/h5-6,8-9,14-15H,2-4,7,10-13H2,1H3,(H2,24,25,28,31).
What are the key properties of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide?
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide has a molecular weight of 463.00 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide is sourced from PubChem (CID 17110148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).