5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide

C30H26Cl2N4O2S — CID 3282884

IUPAC5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1
InChIInChI=1S/C30H26Cl2N4O2S/c1-19-6-2-3-7-21(19)29(38)36-16-14-35(15-17-36)27-13-12-20(18-26(27)32)33-30(39)34-28(37)24-10-4-9-23-22(24)8-5-11-25(23)31/h2-13,18H,14-17H2,1H3,(H2,33,34,37,39)
InChIKeyWFTNIMAJNGMUSH-UHFFFAOYSA-N
MW577.54 g/mol
LogP6.54
Rot. Bonds4

About 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 3282884) has the molecular formula C30H26Cl2N4O2S and a molecular weight of 577.54 g/mol. Its IUPAC name is 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID3282884
Molecular FormulaC30H26Cl2N4O2S
Molecular Weight577.54 g/mol
Exact Mass576.12
IUPAC Name5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1
InChIInChI=1S/C30H26Cl2N4O2S/c1-19-6-2-3-7-21(19)29(38)36-16-14-35(15-17-36)27-13-12-20(18-26(27)32)33-30(39)34-28(37)24-10-4-9-23-22(24)8-5-11-25(23)31/h2-13,18H,14-17H2,1H3,(H2,33,34,37,39)
InChIKeyWFTNIMAJNGMUSH-UHFFFAOYSA-N
XLogP6.54
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 56.54
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-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 3334564
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 3633736
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098732
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 6461156
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
5-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4501388
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 4301255
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 3282884) is 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1.
What is the InChIKey of 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is WFTNIMAJNGMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O2S/c1-19-6-2-3-7-21(19)29(38)36-16-14-35(15-17-36)27-13-12-20(18-26(27)32)33-30(39)34-28(37)24-10-4-9-23-22(24)8-5-11-25(23)31/h2-13,18H,14-17H2,1H3,(H2,33,34,37,39).
What are the key properties of 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 577.54 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3282884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).