1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one

C32H37ClN6OS — CID 162669134

IUPAC1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN6OS/c1-22(2)34-18-27(24-8-10-25(33)11-9-24)32(40)39-16-14-38(15-17-39)30-29-26-12-13-37(19-23-6-4-3-5-7-23)20-28(26)41-31(29)36-21-35-30/h3-11,21-22,27,34H,12-20H2,1-2H3
InChIKeyOWWMGLSOYDIARZ-UHFFFAOYSA-N
MW589.21 g/mol
LogP5.33
Rot. Bonds8

About 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one

1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 162669134) has the molecular formula C32H37ClN6OS and a molecular weight of 589.21 g/mol. Its IUPAC name is 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID162669134
Molecular FormulaC32H37ClN6OS
Molecular Weight589.21 g/mol
Exact Mass588.24
IUPAC Name1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN6OS/c1-22(2)34-18-27(24-8-10-25(33)11-9-24)32(40)39-16-14-38(15-17-39)30-29-26-12-13-37(19-23-6-4-3-5-7-23)20-28(26)41-31(29)36-21-35-30/h3-11,21-22,27,34H,12-20H2,1-2H3
InChIKeyOWWMGLSOYDIARZ-UHFFFAOYSA-N
XLogP5.33
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.21
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one (CID 162669134) is 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(C(=O)N1CCN(c2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is OWWMGLSOYDIARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6OS/c1-22(2)34-18-27(24-8-10-25(33)11-9-24)32(40)39-16-14-38(15-17-39)30-29-26-12-13-37(19-23-6-4-3-5-7-23)20-28(26)41-31(29)36-21-35-30/h3-11,21-22,27,34H,12-20H2,1-2H3.
What are the key properties of 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one?
1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 589.21 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(11-benzyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-(4-chlorophenyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 162669134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).