N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide

C27H26Cl2N4O4S — CID 21170668

IUPACN-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
InChIInChI=1S/C27H26Cl2N4O4S/c1-36-22-4-3-5-23(37-2)24(22)25(34)31-27(38)30-19-10-11-21(20(29)16-19)32-12-14-33(15-13-32)26(35)17-6-8-18(28)9-7-17/h3-11,16H,12-15H2,1-2H3,(H2,30,31,34,38)
InChIKeyGCMHBLBEVQRMMH-UHFFFAOYSA-N
MW573.50 g/mol
LogP5.10
Rot. Bonds6

About N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide

N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 21170668) has the molecular formula C27H26Cl2N4O4S and a molecular weight of 573.50 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID21170668
Molecular FormulaC27H26Cl2N4O4S
Molecular Weight573.50 g/mol
Exact Mass572.11
IUPAC NameN-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
InChIInChI=1S/C27H26Cl2N4O4S/c1-36-22-4-3-5-23(37-2)24(22)25(34)31-27(38)30-19-10-11-21(20(29)16-19)32-12-14-33(15-13-32)26(35)17-6-8-18(28)9-7-17/h3-11,16H,12-15H2,1-2H3,(H2,30,31,34,38)
InChIKeyGCMHBLBEVQRMMH-UHFFFAOYSA-N
XLogP5.10
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 55.10
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

N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17116068
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17317798
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17317799
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3834228
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098732
3-chloro-N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 21171837
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide (CID 21170668) is N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is GCMHBLBEVQRMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4S/c1-36-22-4-3-5-23(37-2)24(22)25(34)31-27(38)30-19-10-11-21(20(29)16-19)32-12-14-33(15-13-32)26(35)17-6-8-18(28)9-7-17/h3-11,16H,12-15H2,1-2H3,(H2,30,31,34,38).
What are the key properties of N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide?
N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 573.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 21170668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).