3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide

C14H20N4OS2 — CID 104619822

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
SMILESCc1nc(CSCCC(=O)Nc2cc(C(C)C)[nH]n2)cs1
InChIInChI=1S/C14H20N4OS2/c1-9(2)12-6-13(18-17-12)16-14(19)4-5-20-7-11-8-21-10(3)15-11/h6,8-9H,4-5,7H2,1-3H3,(H2,16,17,18,19)
InChIKeyWPALTKRXLSIXDL-UHFFFAOYSA-N
MW324.48 g/mol
LogP3.56
Rot. Bonds7

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide (PubChem CID 104619822) has the molecular formula C14H20N4OS2 and a molecular weight of 324.48 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
PubChem CID104619822
Molecular FormulaC14H20N4OS2
Molecular Weight324.48 g/mol
Exact Mass324.11
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
SMILESCc1nc(CSCCC(=O)Nc2cc(C(C)C)[nH]n2)cs1
InChIInChI=1S/C14H20N4OS2/c1-9(2)12-6-13(18-17-12)16-14(19)4-5-20-7-11-8-21-10(3)15-11/h6,8-9H,4-5,7H2,1-3H3,(H2,16,17,18,19)
InChIKeyWPALTKRXLSIXDL-UHFFFAOYSA-N
XLogP3.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide (CID 104619822) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide is Cc1nc(CSCCC(=O)Nc2cc(C(C)C)[nH]n2)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide?
The InChIKey is WPALTKRXLSIXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS2/c1-9(2)12-6-13(18-17-12)16-14(19)4-5-20-7-11-8-21-10(3)15-11/h6,8-9H,4-5,7H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide has a molecular weight of 324.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide is sourced from PubChem (CID 104619822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).