4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide

C15H24ClN3OS — CID 103969563

IUPAC4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCC1(CCl)CCCCC1
InChIInChI=1S/C15H24ClN3OS/c1-14(2,3)12-11(21-19-18-12)13(20)17-10-15(9-16)7-5-4-6-8-15/h4-10H2,1-3H3,(H,17,20)
InChIKeyRYBHZAUFIQNEEX-UHFFFAOYSA-N
MW329.90 g/mol
LogP3.75
Rot. Bonds4

About 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide

4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide (PubChem CID 103969563) has the molecular formula C15H24ClN3OS and a molecular weight of 329.90 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
PubChem CID103969563
Molecular FormulaC15H24ClN3OS
Molecular Weight329.90 g/mol
Exact Mass329.13
IUPAC Name4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCC1(CCl)CCCCC1
InChIInChI=1S/C15H24ClN3OS/c1-14(2,3)12-11(21-19-18-12)13(20)17-10-15(9-16)7-5-4-6-8-15/h4-10H2,1-3H3,(H,17,20)
InChIKeyRYBHZAUFIQNEEX-UHFFFAOYSA-N
XLogP3.75
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(4-tert-butylthiadiazole-5-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113311960
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide
CID 115456007
1-[(4-tert-butylthiadiazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 65206264
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide
CID 114301652
4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
CID 114307150
4-tert-butyl-N-[(2-chlorocyclopentyl)methyl]thiadiazole-5-carboxamide
CID 114303280
4-tert-butyl-N-(1-carbamothioylcyclohexyl)thiadiazole-5-carboxamide
CID 65205073
4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide
CID 107847132
4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
N-(4-bromobutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 106845798
4-tert-butyl-N-(2,2-dimethoxyethyl)thiadiazole-5-carboxamide
CID 65204875

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide (CID 103969563) is 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)NCC1(CCl)CCCCC1.
What is the InChIKey of 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide?
The InChIKey is RYBHZAUFIQNEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3OS/c1-14(2,3)12-11(21-19-18-12)13(20)17-10-15(9-16)7-5-4-6-8-15/h4-10H2,1-3H3,(H,17,20).
What are the key properties of 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide?
4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide has a molecular weight of 329.90 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 103969563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).