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

C16H19N3O3S2 — CID 157466566

IUPACN-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide
SMILESCC(=O)c1csc([C@@H]2CSC(CNC(=O)CC(=O)C3(C)CC3)=N2)n1
InChIInChI=1S/C16H19N3O3S2/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/h7,11H,3-6,8H2,1-2H3,(H,17,22)/t11-/m0/s1
InChIKeyZRKWKFPVOCSZFP-NSHDSACASA-N
MW365.48 g/mol
LogP2.41
Rot. Bonds7

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

N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide (PubChem CID 157466566) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 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-methylcyclopropyl)-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-methylcyclopropyl)-3-oxopropanamide
PubChem CID157466566
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC NameN-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide
SMILESCC(=O)c1csc([C@@H]2CSC(CNC(=O)CC(=O)C3(C)CC3)=N2)n1
InChIInChI=1S/C16H19N3O3S2/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/h7,11H,3-6,8H2,1-2H3,(H,17,22)/t11-/m0/s1
InChIKeyZRKWKFPVOCSZFP-NSHDSACASA-N
XLogP2.41
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.41
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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Related Compounds

2-[1-[3-Ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride
CID 143623537
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopentanecarboxamide
CID 53571822
S-[2-[[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]amino]-2-oxoethyl] ethanethioate
CID 11560055
N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide
CID 11595341
2-[3-[[2-[(3,3-Dimethylpyrrolidine-2-carbonyl)amino]acetyl]amino]propyl]-1,3-thiazole-4-carboxamide
CID 130456434
1-[2-[3,3-Dimethyl-1-(methylamino)butyl]-1,3-thiazol-4-yl]ethanone
CID 141804953
Ethene;2-[1-[3-ethyl-2-(methylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl fluoride
CID 143623536
N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide
CID 157349633
(3R,6S)-N'-[1-[5-[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]-6-methyl-4,9-dioxo-3-(tetradecanoylamino)undecanediamide
CID 159051052
2-[[cyclopentanecarbonyl(propan-2-yl)amino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 810503
N-butyl-2-[[butyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3260446
N-(2-methylpropyl)-2-[[2-methylpropyl(3,5,5-trimethylhexanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3910929

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-methylcyclopropyl)-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-methylcyclopropyl)-3-oxopropanamide (CID 157466566) is N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-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-methylcyclopropyl)-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-methylcyclopropyl)-3-oxopropanamide is CC(=O)c1csc([C@@H]2CSC(CNC(=O)CC(=O)C3(C)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-methylcyclopropyl)-3-oxopropanamide?
The InChIKey is ZRKWKFPVOCSZFP-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N3O3S2/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/h7,11H,3-6,8H2,1-2H3,(H,17,22)/t11-/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-methylcyclopropyl)-3-oxopropanamide?
N-[[(4S)-4-(4-acetyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]methyl]-3-(1-methylcyclopropyl)-3-oxopropanamide has a molecular weight of 365.48 g/mol, XLogP of 2.41, 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-methylcyclopropyl)-3-oxopropanamide is sourced from PubChem (CID 157466566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).