N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide

C23H27ClN4O2S — CID 10766334

IUPACN-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H27ClN4O2S/c1-15(31)23(30)26-14-20(29)27-9-11-28(12-10-27)22-19-7-6-18(24)13-17(19)5-4-16-3-2-8-25-21(16)22/h2-3,6-8,13,15,22,31H,4-5,9-12,14H2,1H3,(H,26,30)
InChIKeyJMSJKAZJFPCPAD-UHFFFAOYSA-N
MW459.02 g/mol
LogP2.50
Rot. Bonds4

About N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide

N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide (PubChem CID 10766334) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide
PubChem CID10766334
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H27ClN4O2S/c1-15(31)23(30)26-14-20(29)27-9-11-28(12-10-27)22-19-7-6-18(24)13-17(19)5-4-16-3-2-8-25-21(16)22/h2-3,6-8,13,15,22,31H,4-5,9-12,14H2,1H3,(H,26,30)
InChIKeyJMSJKAZJFPCPAD-UHFFFAOYSA-N
XLogP2.50
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide?
The IUPAC name of N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide (CID 10766334) is N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide is CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide?
The InChIKey is JMSJKAZJFPCPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-15(31)23(30)26-14-20(29)27-9-11-28(12-10-27)22-19-7-6-18(24)13-17(19)5-4-16-3-2-8-25-21(16)22/h2-3,6-8,13,15,22,31H,4-5,9-12,14H2,1H3,(H,26,30).
What are the key properties of N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide?
N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide has a molecular weight of 459.02 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide is sourced from PubChem (CID 10766334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).