N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide

C13H20BrN3OS — CID 113294808

IUPACN-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCC1(CBr)CCCC1
InChIInChI=1S/C13H20BrN3OS/c1-9(2)10-11(19-17-16-10)12(18)15-8-13(7-14)5-3-4-6-13/h9H,3-8H2,1-2H3,(H,15,18)
InChIKeyPXDDQYIRRCNCMZ-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.35
Rot. Bonds5

About N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 113294808) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID113294808
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC NameN-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCC1(CBr)CCCC1
InChIInChI=1S/C13H20BrN3OS/c1-9(2)10-11(19-17-16-10)12(18)15-8-13(7-14)5-3-4-6-13/h9H,3-8H2,1-2H3,(H,15,18)
InChIKeyPXDDQYIRRCNCMZ-UHFFFAOYSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 113294808) is N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)NCC1(CBr)CCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is PXDDQYIRRCNCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-9(2)10-11(19-17-16-10)12(18)15-8-13(7-14)5-3-4-6-13/h9H,3-8H2,1-2H3,(H,15,18).
What are the key properties of N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopentyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 113294808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).