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

C29H31ClN4O2S — CID 17317777

IUPACN-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C29H31ClN4O2S/c1-29(2,3)22-11-9-20(10-12-22)26(35)32-28(37)31-23-13-14-25(24(30)19-23)33-15-17-34(18-16-33)27(36)21-7-5-4-6-8-21/h4-14,19H,15-18H2,1-3H3,(H2,31,32,35,37)
InChIKeyKUCJBJPUJHTRFJ-UHFFFAOYSA-N
MW535.11 g/mol
LogP5.73
Rot. Bonds4

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

N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide (PubChem CID 17317777) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
PubChem CID17317777
Molecular FormulaC29H31ClN4O2S
Molecular Weight535.11 g/mol
Exact Mass534.19
IUPAC NameN-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1
InChIInChI=1S/C29H31ClN4O2S/c1-29(2,3)22-11-9-20(10-12-22)26(35)32-28(37)31-23-13-14-25(24(30)19-23)33-15-17-34(18-16-33)27(36)21-7-5-4-6-8-21/h4-14,19H,15-18H2,1-3H3,(H2,31,32,35,37)
InChIKeyKUCJBJPUJHTRFJ-UHFFFAOYSA-N
XLogP5.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17317798
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17317799
N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 21170668
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide
CID 17317892
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 3334564
N-[[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3450641
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide (CID 17317777) is N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is KUCJBJPUJHTRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c1-29(2,3)22-11-9-20(10-12-22)26(35)32-28(37)31-23-13-14-25(24(30)19-23)33-15-17-34(18-16-33)27(36)21-7-5-4-6-8-21/h4-14,19H,15-18H2,1-3H3,(H2,31,32,35,37).
What are the key properties of N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide?
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 535.11 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 17317777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).