2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole

C19H20N4O2S2 — CID 66613876

IUPAC2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole
SMILESCc1nnc(CC2CCC(c3ncc(-c4ccc([N+](=O)[O-])cc4)s3)CC2)s1
InChIInChI=1S/C19H20N4O2S2/c1-12-21-22-18(26-12)10-13-2-4-15(5-3-13)19-20-11-17(27-19)14-6-8-16(9-7-14)23(24)25/h6-9,11,13,15H,2-5,10H2,1H3
InChIKeyIRUCXPFIPHLPKU-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.39
Rot. Bonds5

About 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole

2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole (PubChem CID 66613876) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole
PubChem CID66613876
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole
SMILESCc1nnc(CC2CCC(c3ncc(-c4ccc([N+](=O)[O-])cc4)s3)CC2)s1
InChIInChI=1S/C19H20N4O2S2/c1-12-21-22-18(26-12)10-13-2-4-15(5-3-13)19-20-11-17(27-19)14-6-8-16(9-7-14)23(24)25/h6-9,11,13,15H,2-5,10H2,1H3
InChIKeyIRUCXPFIPHLPKU-UHFFFAOYSA-N
XLogP5.39
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole (CID 66613876) is 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole is Cc1nnc(CC2CCC(c3ncc(-c4ccc([N+](=O)[O-])cc4)s3)CC2)s1.
What is the InChIKey of 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole?
The InChIKey is IRUCXPFIPHLPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-12-21-22-18(26-12)10-13-2-4-15(5-3-13)19-20-11-17(27-19)14-6-8-16(9-7-14)23(24)25/h6-9,11,13,15H,2-5,10H2,1H3.
What are the key properties of 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole?
2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole has a molecular weight of 400.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 66613876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).