3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide

C13H21N3O2S2 — CID 39632677

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
SMILESCc1nc(CSCCC(=O)NCC(=O)NC(C)C)cs1
InChIInChI=1S/C13H21N3O2S2/c1-9(2)15-13(18)6-14-12(17)4-5-19-7-11-8-20-10(3)16-11/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyBNXVYUZGYITUBW-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.72
Rot. Bonds8

About 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide

3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide (PubChem CID 39632677) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
PubChem CID39632677
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
SMILESCc1nc(CSCCC(=O)NCC(=O)NC(C)C)cs1
InChIInChI=1S/C13H21N3O2S2/c1-9(2)15-13(18)6-14-12(17)4-5-19-7-11-8-20-10(3)16-11/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyBNXVYUZGYITUBW-UHFFFAOYSA-N
XLogP1.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.72
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-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide (CID 39632677) is 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide is Cc1nc(CSCCC(=O)NCC(=O)NC(C)C)cs1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide?
The InChIKey is BNXVYUZGYITUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-9(2)15-13(18)6-14-12(17)4-5-19-7-11-8-20-10(3)16-11/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide?
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide has a molecular weight of 315.46 g/mol, XLogP of 1.72, 8 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-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide is sourced from PubChem (CID 39632677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).