4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide

C14H22ClN3OS — CID 114301652

IUPAC4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCC1CCCCC1Cl
InChIInChI=1S/C14H22ClN3OS/c1-14(2,3)12-11(20-18-17-12)13(19)16-8-9-6-4-5-7-10(9)15/h9-10H,4-8H2,1-3H3,(H,16,19)
InChIKeyULTOKLYTLNZZDN-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.36
Rot. Bonds3

About 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide

4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide (PubChem CID 114301652) has the molecular formula C14H22ClN3OS and a molecular weight of 315.87 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide
PubChem CID114301652
Molecular FormulaC14H22ClN3OS
Molecular Weight315.87 g/mol
Exact Mass315.12
IUPAC Name4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide
SMILESCC(C)(C)c1nnsc1C(=O)NCC1CCCCC1Cl
InChIInChI=1S/C14H22ClN3OS/c1-14(2,3)12-11(20-18-17-12)13(19)16-8-9-6-4-5-7-10(9)15/h9-10H,4-8H2,1-3H3,(H,16,19)
InChIKeyULTOKLYTLNZZDN-UHFFFAOYSA-N
XLogP3.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.36
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

4-tert-butyl-N-[(2-chlorocyclopentyl)methyl]thiadiazole-5-carboxamide
CID 114303280
4-tert-butyl-N-[[2-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
CID 114307150
4-tert-butyl-N-[2-(chloromethyl)cyclopentyl]thiadiazole-5-carboxamide
CID 114179382
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
4-tert-butyl-N-[[1-(chloromethyl)cyclohexyl]methyl]thiadiazole-5-carboxamide
CID 103969563
4-tert-butyl-N-[(2-chlorocyclopentyl)methyl]benzamide
CID 114303084
4-tert-butyl-N-(6-chlorohexyl)thiadiazole-5-carboxamide
CID 107847132
4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
4-tert-butyl-N-(2-piperidin-3-ylethyl)thiadiazole-5-carboxamide
CID 65210288
1-[[(4-tert-butylthiadiazole-5-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113311960
4-tert-butyl-N-(2-pyrrolidin-3-ylethyl)thiadiazole-5-carboxamide
CID 65210340
N-(4-aminobutyl)-4-tert-butylthiadiazole-5-carboxamide
CID 65204953

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide (CID 114301652) is 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide is CC(C)(C)c1nnsc1C(=O)NCC1CCCCC1Cl.
What is the InChIKey of 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide?
The InChIKey is ULTOKLYTLNZZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3OS/c1-14(2,3)12-11(20-18-17-12)13(19)16-8-9-6-4-5-7-10(9)15/h9-10H,4-8H2,1-3H3,(H,16,19).
What are the key properties of 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide?
4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide has a molecular weight of 315.87 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-chlorocyclohexyl)methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 114301652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).