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

C27H27ClN4O2S — CID 3334564

IUPACN-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)c1
InChIInChI=1S/C27H27ClN4O2S/c1-18-6-5-8-20(16-18)25(33)30-27(35)29-21-10-11-24(23(28)17-21)31-12-14-32(15-13-31)26(34)22-9-4-3-7-19(22)2/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,33,35)
InChIKeyQDRBRJTUQLEDFX-UHFFFAOYSA-N
MW507.06 g/mol
LogP5.05
Rot. Bonds4

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

N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide (PubChem CID 3334564) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
PubChem CID3334564
Molecular FormulaC27H27ClN4O2S
Molecular Weight507.06 g/mol
Exact Mass506.15
IUPAC NameN-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)c1
InChIInChI=1S/C27H27ClN4O2S/c1-18-6-5-8-20(16-18)25(33)30-27(35)29-21-10-11-24(23(28)17-21)31-12-14-32(15-13-31)26(34)22-9-4-3-7-19(22)2/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,33,35)
InChIKeyQDRBRJTUQLEDFX-UHFFFAOYSA-N
XLogP5.05
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 55.05
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

5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
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-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 6461156
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]-4-methoxybenzamide
CID 3888477
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 4301255
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 4224455

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide (CID 3334564) is N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide?
The InChIKey is QDRBRJTUQLEDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-18-6-5-8-20(16-18)25(33)30-27(35)29-21-10-11-24(23(28)17-21)31-12-14-32(15-13-31)26(34)22-9-4-3-7-19(22)2/h3-11,16-17H,12-15H2,1-2H3,(H2,29,30,33,35).
What are the key properties of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide?
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide has a molecular weight of 507.06 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 3334564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).