N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide

C16H17N3O3S2 — CID 157349633

IUPACN-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide
SMILESCC(=O)c1csc(-c2csc(CNC(=O)CC(=O)C3(C)CC3)n2)n1
InChIInChI=1S/C16H17N3O3S2/c1-9(20)10-7-24-15(19-10)11-8-23-14(18-11)6-17-13(22)5-12(21)16(2)3-4-16/h7-8H,3-6H2,1-2H3,(H,17,22)
InChIKeyBHJKSQDLGQIOEA-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.84
Rot. Bonds7

About N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide

N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide (PubChem CID 157349633) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide
PubChem CID157349633
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC NameN-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide
SMILESCC(=O)c1csc(-c2csc(CNC(=O)CC(=O)C3(C)CC3)n2)n1
InChIInChI=1S/C16H17N3O3S2/c1-9(20)10-7-24-15(19-10)11-8-23-14(18-11)6-17-13(22)5-12(21)16(2)3-4-16/h7-8H,3-6H2,1-2H3,(H,17,22)
InChIKeyBHJKSQDLGQIOEA-UHFFFAOYSA-N
XLogP2.84
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide?
The IUPAC name of N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide (CID 157349633) is N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide.
What is the SMILES notation for N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide?
The canonical SMILES for N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide is CC(=O)c1csc(-c2csc(CNC(=O)CC(=O)C3(C)CC3)n2)n1.
What is the InChIKey of N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide?
The InChIKey is BHJKSQDLGQIOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-9(20)10-7-24-15(19-10)11-8-23-14(18-11)6-17-13(22)5-12(21)16(2)3-4-16/h7-8H,3-6H2,1-2H3,(H,17,22).
What are the key properties of N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide?
N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide has a molecular weight of 363.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide is sourced from PubChem (CID 157349633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).