N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide

C29H31ClN4O3S — CID 3908527

IUPACN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2Cl)CC1
InChIInChI=1S/C29H31ClN4O3S/c1-20(2)28(36)34-15-13-33(14-16-34)26-12-11-23(18-25(26)30)31-29(38)32-27(35)22-9-6-10-24(17-22)37-19-21-7-4-3-5-8-21/h3-12,17-18,20H,13-16,19H2,1-2H3,(H2,31,32,35,38)
InChIKeyZCQCYDHGBFHWHL-UHFFFAOYSA-N
MW551.11 g/mol
LogP5.35
Rot. Bonds7

About N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide

N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 3908527) has the molecular formula C29H31ClN4O3S and a molecular weight of 551.11 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID3908527
Molecular FormulaC29H31ClN4O3S
Molecular Weight551.11 g/mol
Exact Mass550.18
IUPAC NameN-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2Cl)CC1
InChIInChI=1S/C29H31ClN4O3S/c1-20(2)28(36)34-15-13-33(14-16-34)26-12-11-23(18-25(26)30)31-29(38)32-27(35)22-9-6-10-24(17-22)37-19-21-7-4-3-5-8-21/h3-12,17-18,20H,13-16,19H2,1-2H3,(H2,31,32,35,38)
InChIKeyZCQCYDHGBFHWHL-UHFFFAOYSA-N
XLogP5.35
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.11
LogP ≤ 55.35
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-(2-methylpropoxy)benzamide
CID 17317531
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17317798
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3933059
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3590129
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-phenylmethoxybenzamide
CID 21171009

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide (CID 3908527) is N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide is CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is ZCQCYDHGBFHWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3S/c1-20(2)28(36)34-15-13-33(14-16-34)26-12-11-23(18-25(26)30)31-29(38)32-27(35)22-9-6-10-24(17-22)37-19-21-7-4-3-5-8-21/h3-12,17-18,20H,13-16,19H2,1-2H3,(H2,31,32,35,38).
What are the key properties of N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide?
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 551.11 g/mol, XLogP of 5.35, 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-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 3908527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).