4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane

C9H14N2S2 — CID 84592058

IUPAC4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane
SMILESc1csc(CN2CCCSCC2)n1
InChIInChI=1S/C9H14N2S2/c1-3-11(4-7-12-5-1)8-9-10-2-6-13-9/h2,6H,1,3-5,7-8H2
InChIKeyMCJZVLVWRCGBAC-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.08
Rot. Bonds2

About 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane

4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane (PubChem CID 84592058) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane
PubChem CID84592058
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane
SMILESc1csc(CN2CCCSCC2)n1
InChIInChI=1S/C9H14N2S2/c1-3-11(4-7-12-5-1)8-9-10-2-6-13-9/h2,6H,1,3-5,7-8H2
InChIKeyMCJZVLVWRCGBAC-UHFFFAOYSA-N
XLogP2.08
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 141061386
2-[[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 3861631
2-[[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 131645302
N-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 115752802
2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole
CID 97396857
4-(1H-pyrazol-5-ylmethyl)-1,4-thiazepane
CID 130978157
5-(1,4-thiazepan-4-ylmethyl)pyrazin-2-amine
CID 103056205
4-methyl-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carbonitrile
CID 103993865
4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane
CID 60773865
2-(pyrrolidin-1-ylmethoxy)-1,3-thiazole
CID 139682098
4-(1,3-thiazol-2-ylmethyl)morpholine-2,6-dione
CID 63789062
4-[(4-methoxy-2-pyridinyl)methyl]-1,4-thiazepane
CID 75503314

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane (CID 84592058) is 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane is c1csc(CN2CCCSCC2)n1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane?
The InChIKey is MCJZVLVWRCGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-3-11(4-7-12-5-1)8-9-10-2-6-13-9/h2,6H,1,3-5,7-8H2.
What are the key properties of 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane?
4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane has a molecular weight of 214.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 84592058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).