4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane

C15H25ClN2S2 — CID 107457594

IUPAC4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(CCCCc2nc(CCl)cs2)CCS1
InChIInChI=1S/C15H25ClN2S2/c1-15(2)6-8-18(9-10-20-15)7-4-3-5-14-17-13(11-16)12-19-14/h12H,3-11H2,1-2H3
InChIKeyOOKFLOFCVAWZNT-UHFFFAOYSA-N
MW332.97 g/mol
LogP4.42
Rot. Bonds6

About 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane

4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107457594) has the molecular formula C15H25ClN2S2 and a molecular weight of 332.97 g/mol. Its IUPAC name is 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107457594
Molecular FormulaC15H25ClN2S2
Molecular Weight332.97 g/mol
Exact Mass332.11
IUPAC Name4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(CCCCc2nc(CCl)cs2)CCS1
InChIInChI=1S/C15H25ClN2S2/c1-15(2)6-8-18(9-10-20-15)7-4-3-5-14-17-13(11-16)12-19-14/h12H,3-11H2,1-2H3
InChIKeyOOKFLOFCVAWZNT-UHFFFAOYSA-N
XLogP4.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.97
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-[3-(4,4-diethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 63159007
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
CID 62774435
1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106320949
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
4-(chloromethyl)-2-[4-(2-methylpyrrolidin-1-yl)butyl]-1,3-thiazole
CID 54966700
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
CID 62928945
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475586
2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 61433252
4-(chloromethyl)-2-[4-(2,3-dimethylpiperidin-1-yl)butyl]-1,3-thiazole
CID 55040233

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane (CID 107457594) is 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(CCCCc2nc(CCl)cs2)CCS1.
What is the InChIKey of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is OOKFLOFCVAWZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2S2/c1-15(2)6-8-18(9-10-20-15)7-4-3-5-14-17-13(11-16)12-19-14/h12H,3-11H2,1-2H3.
What are the key properties of 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane?
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 332.97 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107457594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).