2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C25H32N4O4S — CID 17334585

IUPAC2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C25H32N4O4S/c1-17(2)16-22(30)29-14-12-28(13-15-29)19-10-8-18(9-11-19)26-25(34)27-24(31)23-20(32-3)6-5-7-21(23)33-4/h5-11,17H,12-16H2,1-4H3,(H2,26,27,31,34)
InChIKeyFPGBFMXQQVBQBF-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.53
Rot. Bonds7

About 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17334585) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17334585
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C25H32N4O4S/c1-17(2)16-22(30)29-14-12-28(13-15-29)19-10-8-18(9-11-19)26-25(34)27-24(31)23-20(32-3)6-5-7-21(23)33-4/h5-11,17H,12-16H2,1-4H3,(H2,26,27,31,34)
InChIKeyFPGBFMXQQVBQBF-UHFFFAOYSA-N
XLogP3.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.53
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

4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369
3,5-dichloro-4-methoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334288
5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17334641
2,6-dimethoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21167344
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17116102
(E)-3-(4-chlorophenyl)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17334425
N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17334534
2,6-dimethoxy-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzamide
CID 110819616
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779683
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 112984474
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 5177132

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17334585) is 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is FPGBFMXQQVBQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-17(2)16-22(30)29-14-12-28(13-15-29)19-10-8-18(9-11-19)26-25(34)27-24(31)23-20(32-3)6-5-7-21(23)33-4/h5-11,17H,12-16H2,1-4H3,(H2,26,27,31,34).
What are the key properties of 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 484.62 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17334585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).