2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole

C14H21ClN2S — CID 113336000

IUPAC2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCN2CC3CCCC3C2)n1
InChIInChI=1S/C14H21ClN2S/c15-7-13-10-18-14(16-13)5-2-6-17-8-11-3-1-4-12(11)9-17/h10-12H,1-9H2
InChIKeyHJUHKVHJKNEONU-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.55
Rot. Bonds5

About 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole

2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 113336000) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID113336000
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCN2CC3CCCC3C2)n1
InChIInChI=1S/C14H21ClN2S/c15-7-13-10-18-14(16-13)5-2-6-17-8-11-3-1-4-12(11)9-17/h10-12H,1-9H2
InChIKeyHJUHKVHJKNEONU-UHFFFAOYSA-N
XLogP3.55
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 79943191
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475586
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylcycloheptanamine
CID 43614325
4-(chloromethyl)-2-[3-(4,4-diethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 63159007
4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
CID 54966700
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine
CID 43614327
4-(chloromethyl)-2-[4-(2,3-dimethylpiperidin-1-yl)butyl]-1,3-thiazole
CID 55040233

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole (CID 113336000) is 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(CCCN2CC3CCCC3C2)n1.
What is the InChIKey of 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is HJUHKVHJKNEONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c15-7-13-10-18-14(16-13)5-2-6-17-8-11-3-1-4-12(11)9-17/h10-12H,1-9H2.
What are the key properties of 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 284.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 113336000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).