N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide

C27H26Cl2N4OS — CID 4648229

IUPACN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C27H26Cl2N4OS/c28-23-9-5-4-8-21(23)19-32-14-16-33(17-15-32)25-12-11-22(18-24(25)29)30-27(35)31-26(34)13-10-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H2,30,31,34,35)
InChIKeyCMQINKQBIQTYNO-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.84
Rot. Bonds6

About N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide

N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 4648229) has the molecular formula C27H26Cl2N4OS and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID4648229
Molecular FormulaC27H26Cl2N4OS
Molecular Weight525.51 g/mol
Exact Mass524.12
IUPAC NameN-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C27H26Cl2N4OS/c28-23-9-5-4-8-21(23)19-32-14-16-33(17-15-32)25-12-11-22(18-24(25)29)30-27(35)31-26(34)13-10-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H2,30,31,34,35)
InChIKeyCMQINKQBIQTYNO-UHFFFAOYSA-N
XLogP5.84
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 3965357
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
2,5-dichloro-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3961658
(E)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17110223
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 3322703
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 3977033
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 5169661
3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 5139000
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 3944029
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 5026991
3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3334114

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 4648229) is N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is CMQINKQBIQTYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4OS/c28-23-9-5-4-8-21(23)19-32-14-16-33(17-15-32)25-12-11-22(18-24(25)29)30-27(35)31-26(34)13-10-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H2,30,31,34,35).
What are the key properties of N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide?
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 525.51 g/mol, XLogP of 5.84, 6 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-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4648229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).