N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide

C14H16ClN3OS — CID 107233259

IUPACN-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1ccc(CCl)cc1
InChIInChI=1S/C14H16ClN3OS/c1-2-3-12-13(20-18-17-12)14(19)16-9-11-6-4-10(8-15)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19)
InChIKeyUCXGBRFRGNXJRI-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.16
Rot. Bonds6

About N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide

N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 107233259) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide
PubChem CID107233259
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1ccc(CCl)cc1
InChIInChI=1S/C14H16ClN3OS/c1-2-3-12-13(20-18-17-12)14(19)16-9-11-6-4-10(8-15)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19)
InChIKeyUCXGBRFRGNXJRI-UHFFFAOYSA-N
XLogP3.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.16
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

N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 65205922
4-propyl-N-(1H-pyrazol-4-ylmethyl)thiadiazole-5-carboxamide
CID 65210270
N-[(3-amino-2-methylphenyl)methyl]-4-propylthiadiazole-5-carboxamide
CID 103110263
N-(6-hydroxyhexyl)-4-propylthiadiazole-5-carboxamide
CID 107843629
N-[2-(2-chloroethoxy)ethyl]-4-propylthiadiazole-5-carboxamide
CID 114297929
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-4-propylthiadiazole-5-carboxamide
CID 122263908
4-propyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 121022269
5-[(4-propylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 65205051
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide
CID 91794562
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-4-propylthiadiazole-5-carboxamide
CID 122322472
2-[[(4-propylthiadiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381029
N-(2-bromopropyl)-4-propylthiadiazole-5-carboxamide
CID 114308874

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide (CID 107233259) is N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is UCXGBRFRGNXJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-2-3-12-13(20-18-17-12)14(19)16-9-11-6-4-10(8-15)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide?
N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 309.82 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 107233259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).