N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide

C16H18ClFN4O2S — CID 154874876

IUPACN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCc1ccc(CNC(=O)CCl)cc1F
InChIInChI=1S/C16H18ClFN4O2S/c1-9(2)14-15(25-22-21-14)16(24)20-8-11-4-3-10(5-12(11)18)7-19-13(23)6-17/h3-5,9H,6-8H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyOXSQYVFRRKKSIK-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.59
Rot. Bonds7

About N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 154874876) has the molecular formula C16H18ClFN4O2S and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID154874876
Molecular FormulaC16H18ClFN4O2S
Molecular Weight384.86 g/mol
Exact Mass384.08
IUPAC NameN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCc1ccc(CNC(=O)CCl)cc1F
InChIInChI=1S/C16H18ClFN4O2S/c1-9(2)14-15(25-22-21-14)16(24)20-8-11-4-3-10(5-12(11)18)7-19-13(23)6-17/h3-5,9H,6-8H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyOXSQYVFRRKKSIK-UHFFFAOYSA-N
XLogP2.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 154875315
N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride
CID 154874937
N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide
CID 167892618
N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 154875703
N-[3-(methylamino)propyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204488
N-[(3,4-dichlorophenyl)methyl]-4-methylthiadiazole-5-carboxamide
CID 70605698
N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 104779437
5-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 65204805
N-[2-(2-hydroxypropylamino)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 113430435
N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 106846443
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019
N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide
CID 107233259

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 154874876) is N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)NCc1ccc(CNC(=O)CCl)cc1F.
What is the InChIKey of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is OXSQYVFRRKKSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2S/c1-9(2)14-15(25-22-21-14)16(24)20-8-11-4-3-10(5-12(11)18)7-19-13(23)6-17/h3-5,9H,6-8H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 154874876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).