3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C30H34N4O4S — CID 17334277

IUPAC3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1
InChIInChI=1S/C30H34N4O4S/c1-3-4-20-38-27-7-5-6-23(21-27)28(35)32-30(39)31-24-10-12-25(13-11-24)33-16-18-34(19-17-33)29(36)22-8-14-26(37-2)15-9-22/h5-15,21H,3-4,16-20H2,1-2H3,(H2,31,32,35,39)
InChIKeyNQEGDWHHYCHXGF-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.96
Rot. Bonds9

About 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17334277) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17334277
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1
InChIInChI=1S/C30H34N4O4S/c1-3-4-20-38-27-7-5-6-23(21-27)28(35)32-30(39)31-24-10-12-25(13-11-24)33-16-18-34(19-17-33)29(36)22-8-14-26(37-2)15-9-22/h5-15,21H,3-4,16-20H2,1-2H3,(H2,31,32,35,39)
InChIKeyNQEGDWHHYCHXGF-UHFFFAOYSA-N
XLogP4.96
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.96
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260
N-[[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17334222
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 5202976
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17199402
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17128129
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17334277) is 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1.
What is the InChIKey of 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is NQEGDWHHYCHXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-3-4-20-38-27-7-5-6-23(21-27)28(35)32-30(39)31-24-10-12-25(13-11-24)33-16-18-34(19-17-33)29(36)22-8-14-26(37-2)15-9-22/h5-15,21H,3-4,16-20H2,1-2H3,(H2,31,32,35,39).
What are the key properties of 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 546.69 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17334277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).