(7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide

C10H16N2O2S2 — CID 129401951

IUPAC(7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide
SMILESC[C@H]1CCN(Cc2cncs2)CCS1(=O)=O
InChIInChI=1S/C10H16N2O2S2/c1-9-2-3-12(4-5-16(9,13)14)7-10-6-11-8-15-10/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyJWUIBEKNAWSLPB-VIFPVBQESA-N
MW260.38 g/mol
LogP1.15
Rot. Bonds2

About (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide

(7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 129401951) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide
PubChem CID129401951
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name(7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide
SMILESC[C@H]1CCN(Cc2cncs2)CCS1(=O)=O
InChIInChI=1S/C10H16N2O2S2/c1-9-2-3-12(4-5-16(9,13)14)7-10-6-11-8-15-10/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyJWUIBEKNAWSLPB-VIFPVBQESA-N
XLogP1.15
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-(1,3-thiazol-5-ylmethyl)piperidin-4-amine
CID 141415838
5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738462
1-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 136534354
5-[(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]thiophene-2-carbonitrile
CID 119049388
5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 163343642
N-methyl-N-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]cyclopropanesulfonamide
CID 163348150
1-(1,3-thiazol-5-ylmethyl)azepan-4-ol
CID 126987254
2-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]oxyethanol
CID 112548978
3,3-dimethyl-1-(1,3-thiazol-5-ylmethyl)piperidin-4-amine
CID 120782277
N-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]cyclopropanesulfonamide
CID 163344051
5-[[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 125023271
methyl (3S,4S)-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidine-4-carboxylate
CID 129399501

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide (CID 129401951) is (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide is C[C@H]1CCN(Cc2cncs2)CCS1(=O)=O.
What is the InChIKey of (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is JWUIBEKNAWSLPB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-9-2-3-12(4-5-16(9,13)14)7-10-6-11-8-15-10/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1.
What are the key properties of (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide?
(7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 260.38 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-4-(1,3-thiazol-5-ylmethyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 129401951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).