N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide

C27H27ClN4O4S — CID 17092914

IUPACN-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)cc2)c1
InChIInChI=1S/C27H27ClN4O4S/c1-35-22-5-3-4-18(16-22)25(33)30-27(37)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)26(34)23-17-19(28)6-11-24(23)36-2/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,33,37)
InChIKeyQYJZHAVOLHEQPY-UHFFFAOYSA-N
MW539.06 g/mol
LogP4.45
Rot. Bonds6

About N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide

N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 17092914) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID17092914
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC NameN-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)cc2)c1
InChIInChI=1S/C27H27ClN4O4S/c1-35-22-5-3-4-18(16-22)25(33)30-27(37)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)26(34)23-17-19(28)6-11-24(23)36-2/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,33,37)
InChIKeyQYJZHAVOLHEQPY-UHFFFAOYSA-N
XLogP4.45
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 17092937
3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092737
5-chloro-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17358128
2-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092733
3-chloro-N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334108
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 17092794
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide (CID 17092914) is N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)cc2)c1.
What is the InChIKey of N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is QYJZHAVOLHEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-35-22-5-3-4-18(16-22)25(33)30-27(37)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)26(34)23-17-19(28)6-11-24(23)36-2/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,33,37).
What are the key properties of N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 539.06 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 17092914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).