4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide

C20H16N6O3S2 — CID 55619902

IUPAC4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide
SMILESCc1csc(Sc2ccc(C(=O)NCc3ccnc(-n4cccn4)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H16N6O3S2/c1-13-12-30-20(24-13)31-17-4-3-15(10-16(17)26(28)29)19(27)22-11-14-5-7-21-18(9-14)25-8-2-6-23-25/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyQOKXRXSJZZMFBZ-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.02
Rot. Bonds7

About 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide

4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide (PubChem CID 55619902) has the molecular formula C20H16N6O3S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide
PubChem CID55619902
Molecular FormulaC20H16N6O3S2
Molecular Weight452.52 g/mol
Exact Mass452.07
IUPAC Name4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide
SMILESCc1csc(Sc2ccc(C(=O)NCc3ccnc(-n4cccn4)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H16N6O3S2/c1-13-12-30-20(24-13)31-17-4-3-15(10-16(17)26(28)29)19(27)22-11-14-5-7-21-18(9-14)25-8-2-6-23-25/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyQOKXRXSJZZMFBZ-UHFFFAOYSA-N
XLogP4.02
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide (CID 55619902) is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide is Cc1csc(Sc2ccc(C(=O)NCc3ccnc(-n4cccn4)c3)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide?
The InChIKey is QOKXRXSJZZMFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3S2/c1-13-12-30-20(24-13)31-17-4-3-15(10-16(17)26(28)29)19(27)22-11-14-5-7-21-18(9-14)25-8-2-6-23-25/h2-10,12H,11H2,1H3,(H,22,27).
What are the key properties of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide?
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide has a molecular weight of 452.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 55619902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).