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

C29H32N4O4S — CID 17334282

IUPACN-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1
InChIInChI=1S/C29H32N4O4S/c1-3-19-37-26-6-4-5-22(20-26)27(34)31-29(38)30-23-9-11-24(12-10-23)32-15-17-33(18-16-32)28(35)21-7-13-25(36-2)14-8-21/h4-14,20H,3,15-19H2,1-2H3,(H2,30,31,34,38)
InChIKeyZRNXYUCZWAWKRD-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.57
Rot. Bonds8

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

N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 17334282) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID17334282
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC NameN-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1
InChIInChI=1S/C29H32N4O4S/c1-3-19-37-26-6-4-5-22(20-26)27(34)31-29(38)30-23-9-11-24(12-10-23)32-15-17-33(18-16-32)28(35)21-7-13-25(36-2)14-8-21/h4-14,20H,3,15-19H2,1-2H3,(H2,30,31,34,38)
InChIKeyZRNXYUCZWAWKRD-UHFFFAOYSA-N
XLogP4.57
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.57
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

3-butoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334277
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-propoxybenzamide
CID 5202976
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-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17199402
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
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
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-butoxybenzamide
CID 3140260
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide (CID 17334282) is N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1.
What is the InChIKey of N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is ZRNXYUCZWAWKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-3-19-37-26-6-4-5-22(20-26)27(34)31-29(38)30-23-9-11-24(12-10-23)32-15-17-33(18-16-32)28(35)21-7-13-25(36-2)14-8-21/h4-14,20H,3,15-19H2,1-2H3,(H2,30,31,34,38).
What are the key properties of N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 532.67 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 17334282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).