S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate

C21H28N2O2S2 — CID 163269987

IUPACS-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCC(=O)N(C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H28N2O2S2/c1-16(2)20(25)26-14-10-5-4-9-13-19(24)23(3)21-22-18(15-27-21)17-11-7-6-8-12-17/h6-8,11-12,15-16H,4-5,9-10,13-14H2,1-3H3
InChIKeyZUCVMWBWKRBBMV-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.64
Rot. Bonds10

About S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate

S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate (PubChem CID 163269987) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate
PubChem CID163269987
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC NameS-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCC(=O)N(C)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H28N2O2S2/c1-16(2)20(25)26-14-10-5-4-9-13-19(24)23(3)21-22-18(15-27-21)17-11-7-6-8-12-17/h6-8,11-12,15-16H,4-5,9-10,13-14H2,1-3H3
InChIKeyZUCVMWBWKRBBMV-UHFFFAOYSA-N
XLogP5.64
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
CID 163269958
6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide;benzyl carbamate
CID 143592962
(2R)-4-amino-4-hydroxyimino-N,2-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 173467340
2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
CID 82310044
N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 861587
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167
N-[3-(dimethylamino)propyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3173561
N-[3-(dimethylamino)propyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 171667861
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135573895
3-chloro-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1175846
S-[7-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]heptyl] 3-(4-methoxyphenyl)propanethioate
CID 163270007
2-(2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)anilino)-N-propan-2-ylacetamide
CID 46137583

Frequently Asked Questions

What is the IUPAC name of S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate?
The IUPAC name of S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate (CID 163269987) is S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate.
What is the SMILES notation for S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate?
The canonical SMILES for S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCCCC(=O)N(C)c1nc(-c2ccccc2)cs1.
What is the InChIKey of S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate?
The InChIKey is ZUCVMWBWKRBBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-16(2)20(25)26-14-10-5-4-9-13-19(24)23(3)21-22-18(15-27-21)17-11-7-6-8-12-17/h6-8,11-12,15-16H,4-5,9-10,13-14H2,1-3H3.
What are the key properties of S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate?
S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate has a molecular weight of 404.60 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[7-[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]-7-oxoheptyl] 2-methylpropanethioate is sourced from PubChem (CID 163269987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).