1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one

C12H18ClN3OS — CID 63004510

IUPAC1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one
SMILESCCC(c1nc(CCl)cs1)N1CCNC(=O)CC1
InChIInChI=1S/C12H18ClN3OS/c1-2-10(12-15-9(7-13)8-18-12)16-5-3-11(17)14-4-6-16/h8,10H,2-7H2,1H3,(H,14,17)
InChIKeySLENVXSPHZBZFF-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.15
Rot. Bonds4

About 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one

1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one (PubChem CID 63004510) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one
PubChem CID63004510
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one
SMILESCCC(c1nc(CCl)cs1)N1CCNC(=O)CC1
InChIInChI=1S/C12H18ClN3OS/c1-2-10(12-15-9(7-13)8-18-12)16-5-3-11(17)14-4-6-16/h8,10H,2-7H2,1H3,(H,14,17)
InChIKeySLENVXSPHZBZFF-UHFFFAOYSA-N
XLogP2.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.15
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

ethyl 2-[2-(1-piperazin-1-ylpropyl)-1,3-thiazol-4-yl]acetate
CID 107380194
2-[1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]piperidin-3-yl]ethanol
CID 107228381
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474597
4-phenyl-2-(1-piperazin-1-ylpropyl)-1,3-thiazole
CID 63342212
2-(1-piperazin-1-ylbutyl)-4-propyl-1,3-thiazole
CID 55203528
1-[2-amino-1-(4-bromothiophen-2-yl)ethyl]-1,4-diazepan-5-one
CID 55134307
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197411
2,5-dimethyl-4-[2-(1-piperazin-1-ylpropyl)-1,3-thiazol-4-yl]-1,3-thiazole
CID 63752075
4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole
CID 79184549
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-one
CID 61487353
(7S)-7-phenyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95581131
4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 63606160

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one (CID 63004510) is 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one is CCC(c1nc(CCl)cs1)N1CCNC(=O)CC1.
What is the InChIKey of 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one?
The InChIKey is SLENVXSPHZBZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-2-10(12-15-9(7-13)8-18-12)16-5-3-11(17)14-4-6-16/h8,10H,2-7H2,1H3,(H,14,17).
What are the key properties of 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one?
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one has a molecular weight of 287.82 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63004510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).