N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide

C10H13N3O4S — CID 99619490

IUPACN-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide
SMILESCCc1nc(C(=O)NS(=O)(=O)CCCC#N)co1
InChIInChI=1S/C10H13N3O4S/c1-2-9-12-8(7-17-9)10(14)13-18(15,16)6-4-3-5-11/h7H,2-4,6H2,1H3,(H,13,14)
InChIKeyDZIOQVWMCDJFOB-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.60
Rot. Bonds6

About N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide

N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide (PubChem CID 99619490) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide
PubChem CID99619490
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC NameN-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide
SMILESCCc1nc(C(=O)NS(=O)(=O)CCCC#N)co1
InChIInChI=1S/C10H13N3O4S/c1-2-9-12-8(7-17-9)10(14)13-18(15,16)6-4-3-5-11/h7H,2-4,6H2,1H3,(H,13,14)
InChIKeyDZIOQVWMCDJFOB-UHFFFAOYSA-N
XLogP0.60
TPSA113.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide (CID 99619490) is N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide is CCc1nc(C(=O)NS(=O)(=O)CCCC#N)co1.
What is the InChIKey of N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide?
The InChIKey is DZIOQVWMCDJFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-2-9-12-8(7-17-9)10(14)13-18(15,16)6-4-3-5-11/h7H,2-4,6H2,1H3,(H,13,14).
What are the key properties of N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide?
N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide has a molecular weight of 271.30 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropylsulfonyl)-2-ethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 99619490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).