[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C23H30N6O4S — CID 108729655

IUPAC[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C23H30N6O4S/c30-22(18-6-7-19(20(16-18)29(31)32)26-12-14-33-15-13-26)27-8-10-28(11-9-27)23-25-24-21(34-23)17-4-2-1-3-5-17/h6-7,16-17H,1-5,8-15H2
InChIKeyFMZJRVFXBOBXMA-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.29
Rot. Bonds5

About [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 108729655) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
PubChem CID108729655
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C23H30N6O4S/c30-22(18-6-7-19(20(16-18)29(31)32)26-12-14-33-15-13-26)27-8-10-28(11-9-27)23-25-24-21(34-23)17-4-2-1-3-5-17/h6-7,16-17H,1-5,8-15H2
InChIKeyFMZJRVFXBOBXMA-UHFFFAOYSA-N
XLogP3.29
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.29
H-Bond Donors ≤ 50
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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Related Compounds

[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 43982896
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 16606399
[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108729633
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
N-cyclohexyl-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2969969
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone
CID 133448975
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581

Frequently Asked Questions

What is the IUPAC name of [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The IUPAC name of [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 108729655) is [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2nnc(C3CCCCC3)s2)CC1.
What is the InChIKey of [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The InChIKey is FMZJRVFXBOBXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c30-22(18-6-7-19(20(16-18)29(31)32)26-12-14-33-15-13-26)27-8-10-28(11-9-27)23-25-24-21(34-23)17-4-2-1-3-5-17/h6-7,16-17H,1-5,8-15H2.
What are the key properties of [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 486.60 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 108729655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).