[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

C22H17ClN6O3S — CID 1462180

IUPAC[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C22H17ClN6O3S/c23-16-6-4-14(5-7-16)18-19-20(33-26-18)21(25-13-24-19)27-8-10-28(11-9-27)22(30)15-2-1-3-17(12-15)29(31)32/h1-7,12-13H,8-11H2
InChIKeyKDHXXHSVIWNJAD-UHFFFAOYSA-N
MW480.94 g/mol
LogP4.28
Rot. Bonds4

About [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 1462180) has the molecular formula C22H17ClN6O3S and a molecular weight of 480.94 g/mol. Its IUPAC name is [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID1462180
Molecular FormulaC22H17ClN6O3S
Molecular Weight480.94 g/mol
Exact Mass480.08
IUPAC Name[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C22H17ClN6O3S/c23-16-6-4-14(5-7-16)18-19-20(33-26-18)21(25-13-24-19)27-8-10-28(11-9-27)22(30)15-2-1-3-17(12-15)29(31)32/h1-7,12-13H,8-11H2
InChIKeyKDHXXHSVIWNJAD-UHFFFAOYSA-N
XLogP4.28
TPSA105.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 1462180) is [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1.
What is the InChIKey of [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is KDHXXHSVIWNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O3S/c23-16-6-4-14(5-7-16)18-19-20(33-26-18)21(25-13-24-19)27-8-10-28(11-9-27)22(30)15-2-1-3-17(12-15)29(31)32/h1-7,12-13H,8-11H2.
What are the key properties of [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 480.94 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 1462180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).