1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone

C32H38Cl2N4O3S — CID 166354168

IUPAC1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(CCN2CCCS2(=O)=O)CC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C32H38Cl2N4O3S/c33-27-9-5-24(6-10-27)21-26-3-1-4-29-31(26)35-38(32(29)25-7-11-28(34)12-8-25)30(39)22-36-17-13-23(14-18-36)15-19-37-16-2-20-42(37,40)41/h5-12,21,23,29,32H,1-4,13-20,22H2/b26-21-
InChIKeyPYCWMOXOEDZALO-QLYXXIJNSA-N
MW629.65 g/mol
LogP6.25
Rot. Bonds7

About 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone

1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 166354168) has the molecular formula C32H38Cl2N4O3S and a molecular weight of 629.65 g/mol. Its IUPAC name is 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone
PubChem CID166354168
Molecular FormulaC32H38Cl2N4O3S
Molecular Weight629.65 g/mol
Exact Mass628.20
IUPAC Name1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCC(CCN2CCCS2(=O)=O)CC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C32H38Cl2N4O3S/c33-27-9-5-24(6-10-27)21-26-3-1-4-29-31(26)35-38(32(29)25-7-11-28(34)12-8-25)30(39)22-36-17-13-23(14-18-36)15-19-37-16-2-20-42(37,40)41/h5-12,21,23,29,32H,1-4,13-20,22H2/b26-21-
InChIKeyPYCWMOXOEDZALO-QLYXXIJNSA-N
XLogP6.25
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone (CID 166354168) is 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone is O=C(CN1CCC(CCN2CCCS2(=O)=O)CC1)N1N=C2/C(=C\c3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is PYCWMOXOEDZALO-QLYXXIJNSA-N. The full InChI is InChI=1S/C32H38Cl2N4O3S/c33-27-9-5-24(6-10-27)21-26-3-1-4-29-31(26)35-38(32(29)25-7-11-28(34)12-8-25)30(39)22-36-17-13-23(14-18-36)15-19-37-16-2-20-42(37,40)41/h5-12,21,23,29,32H,1-4,13-20,22H2/b26-21-.
What are the key properties of 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone?
1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 629.65 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166354168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).