N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide

C32H29ClN4O3S — CID 17317798

IUPACN-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H29ClN4O3S/c33-28-21-26(13-16-29(28)36-17-19-37(20-18-36)31(39)25-9-5-2-6-10-25)34-32(41)35-30(38)24-11-14-27(15-12-24)40-22-23-7-3-1-4-8-23/h1-16,21H,17-20,22H2,(H2,34,35,38,41)
InChIKeyITMOIIJBMKVMSE-UHFFFAOYSA-N
MW585.13 g/mol
LogP6.01
Rot. Bonds7

About N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17317798) has the molecular formula C32H29ClN4O3S and a molecular weight of 585.13 g/mol. Its IUPAC name is N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID17317798
Molecular FormulaC32H29ClN4O3S
Molecular Weight585.13 g/mol
Exact Mass584.16
IUPAC NameN-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H29ClN4O3S/c33-28-21-26(13-16-29(28)36-17-19-37(20-18-36)31(39)25-9-5-2-6-10-25)34-32(41)35-30(38)24-11-14-27(15-12-24)40-22-23-7-3-1-4-8-23/h1-16,21H,17-20,22H2,(H2,34,35,38,41)
InChIKeyITMOIIJBMKVMSE-UHFFFAOYSA-N
XLogP6.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 56.01
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17317799
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3908527
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17318021
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3834228
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide (CID 17317798) is N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is ITMOIIJBMKVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O3S/c33-28-21-26(13-16-29(28)36-17-19-37(20-18-36)31(39)25-9-5-2-6-10-25)34-32(41)35-30(38)24-11-14-27(15-12-24)40-22-23-7-3-1-4-8-23/h1-16,21H,17-20,22H2,(H2,34,35,38,41).
What are the key properties of N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 585.13 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17317798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).