N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide

C15H16ClN3O3S2 — CID 157050338

IUPACN-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide
SMILESCC(=O)c1csc([C@@H]2CSC(CNC(=O)CC(=O)C3(Cl)CC3)=N2)n1
InChIInChI=1S/C15H16ClN3O3S2/c1-8(20)9-6-24-14(19-9)10-7-23-13(18-10)5-17-12(22)4-11(21)15(16)2-3-15/h6,10H,2-5,7H2,1H3,(H,17,22)/t10-/m0/s1
InChIKeyPUCULHOTACFMNY-JTQLQIEISA-N
MW385.90 g/mol
LogP2.38
Rot. Bonds7

About N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide

N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide (PubChem CID 157050338) has the molecular formula C15H16ClN3O3S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide
PubChem CID157050338
Molecular FormulaC15H16ClN3O3S2
Molecular Weight385.90 g/mol
Exact Mass385.03
IUPAC NameN-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide
SMILESCC(=O)c1csc([C@@H]2CSC(CNC(=O)CC(=O)C3(Cl)CC3)=N2)n1
InChIInChI=1S/C15H16ClN3O3S2/c1-8(20)9-6-24-14(19-9)10-7-23-13(18-10)5-17-12(22)4-11(21)15(16)2-3-15/h6,10H,2-5,7H2,1H3,(H,17,22)/t10-/m0/s1
InChIKeyPUCULHOTACFMNY-JTQLQIEISA-N
XLogP2.38
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[[3-(1-Chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 140957815
2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 140957819
N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide;azane
CID 162112210
N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide
CID 157050336
N-[[4-[(4R)-4-acetyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide
CID 157050337
N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide
CID 157466566
(4R)-2-[2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 160955372

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide?
The IUPAC name of N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide (CID 157050338) is N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide.
What is the SMILES notation for N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide?
The canonical SMILES for N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide is CC(=O)c1csc([C@@H]2CSC(CNC(=O)CC(=O)C3(Cl)CC3)=N2)n1.
What is the InChIKey of N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide?
The InChIKey is PUCULHOTACFMNY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16ClN3O3S2/c1-8(20)9-6-24-14(19-9)10-7-23-13(18-10)5-17-12(22)4-11(21)15(16)2-3-15/h6,10H,2-5,7H2,1H3,(H,17,22)/t10-/m0/s1.
What are the key properties of N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide?
N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide has a molecular weight of 385.90 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide is sourced from PubChem (CID 157050338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).