[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone

C18H25N5O3S — CID 3849608

IUPAC[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O3S/c1-11-14(23(25)26)15(21(5)20-11)17(24)22-8-6-12(7-9-22)16-19-13(10-27-16)18(2,3)4/h10,12H,6-9H2,1-5H3
InChIKeyDCUXZWUXMHIDGX-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.41
Rot. Bonds3

About [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone

[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone (PubChem CID 3849608) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
PubChem CID3849608
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O3S/c1-11-14(23(25)26)15(21(5)20-11)17(24)22-8-6-12(7-9-22)16-19-13(10-27-16)18(2,3)4/h10,12H,6-9H2,1-5H3
InChIKeyDCUXZWUXMHIDGX-UHFFFAOYSA-N
XLogP3.41
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.41
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 [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone (CID 3849608) is [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone is Cc1nn(C)c(C(=O)N2CCC(c3nc(C(C)(C)C)cs3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is DCUXZWUXMHIDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-11-14(23(25)26)15(21(5)20-11)17(24)22-8-6-12(7-9-22)16-19-13(10-27-16)18(2,3)4/h10,12H,6-9H2,1-5H3.
What are the key properties of [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone?
[4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 391.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 3849608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).