N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide

C19H23ClN4O2S — CID 154875703

IUPACN-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NC1CC(CNC(=O)CCl)(c2ccccc2)C1
InChIInChI=1S/C19H23ClN4O2S/c1-12(2)16-17(27-24-23-16)18(26)22-14-8-19(9-14,11-21-15(25)10-20)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyZIOQWOPBNPLZFL-UHFFFAOYSA-N
MW406.94 g/mol
LogP2.85
Rot. Bonds7

About N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 154875703) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID154875703
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC NameN-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NC1CC(CNC(=O)CCl)(c2ccccc2)C1
InChIInChI=1S/C19H23ClN4O2S/c1-12(2)16-17(27-24-23-16)18(26)22-14-8-19(9-14,11-21-15(25)10-20)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyZIOQWOPBNPLZFL-UHFFFAOYSA-N
XLogP2.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 52.85
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-cyclopropyl-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204623
N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-1-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 154875797
N-[3-(aminomethyl)-3-phenylcyclobutyl]-3,4-dichloro-1,2-thiazole-5-carboxamide;hydrochloride
CID 154578034
N-(3-hydroxypropyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204185
2-methoxy-3-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]propanoic acid
CID 114144262
N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 113294808
N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 106846443
N-(2-bromocyclopentyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 80662229
N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204481
5-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 65204805
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 107389756
2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
CID 115429419

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 154875703) is N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)NC1CC(CNC(=O)CCl)(c2ccccc2)C1.
What is the InChIKey of N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is ZIOQWOPBNPLZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-12(2)16-17(27-24-23-16)18(26)22-14-8-19(9-14,11-21-15(25)10-20)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 406.94 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-chloroacetyl)amino]methyl]-3-phenylcyclobutyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 154875703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).