8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C26H23ClN4S — CID 10718731

IUPAC8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESClc1ccc(C(c2ccccc2)N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C26H23ClN4S/c27-21-10-8-20(9-11-21)24(19-5-2-1-3-6-19)29-14-16-30(17-15-29)25-23-7-4-13-31(23)26-22(28-25)12-18-32-26/h1-13,18,24H,14-17H2
InChIKeyDFXLNCRNORESIF-UHFFFAOYSA-N
MW459.02 g/mol
LogP6.11
Rot. Bonds4

About 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 10718731) has the molecular formula C26H23ClN4S and a molecular weight of 459.02 g/mol. Its IUPAC name is 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID10718731
Molecular FormulaC26H23ClN4S
Molecular Weight459.02 g/mol
Exact Mass458.13
IUPAC Name8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESClc1ccc(C(c2ccccc2)N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIInChI=1S/C26H23ClN4S/c27-21-10-8-20(9-11-21)24(19-5-2-1-3-6-19)29-14-16-30(17-15-29)25-23-7-4-13-31(23)26-22(28-25)12-18-32-26/h1-13,18,24H,14-17H2
InChIKeyDFXLNCRNORESIF-UHFFFAOYSA-N
XLogP6.11
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Related Compounds

12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823959
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
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8-(4-Prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 10756517
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[2,3-b]pyrazine
CID 56973462
8-(4-Benzylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 10247171
8-(4-Methylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 10516340
8-(4-Prop-2-enylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 10590206
8-(4-Propylpiperazin-1-yl)-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 10590360
CID 10621131
CID 10621131
8-[4-[(2,4-Dichlorophenyl)methyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 10645615
8-(4-Methylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 10826076

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 10718731) is 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is Clc1ccc(C(c2ccccc2)N2CCN(c3nc4ccsc4n4cccc34)CC2)cc1.
What is the InChIKey of 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is DFXLNCRNORESIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4S/c27-21-10-8-20(9-11-21)24(19-5-2-1-3-6-19)29-14-16-30(17-15-29)25-23-7-4-13-31(23)26-22(28-25)12-18-32-26/h1-13,18,24H,14-17H2.
What are the key properties of 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 459.02 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 10718731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).