(6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide

C14H25N3O2S — CID 124888339

IUPAC(6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESCc1nn(C(C)C)cc1CN1CCS(=O)(=O)C[C@H](C)C1
InChIInChI=1S/C14H25N3O2S/c1-11(2)17-9-14(13(4)15-17)8-16-5-6-20(18,19)10-12(3)7-16/h9,11-12H,5-8,10H2,1-4H3/t12-/m1/s1
InChIKeyIZAUCUHHTPQXRI-GFCCVEGCSA-N
MW299.44 g/mol
LogP1.64
Rot. Bonds3

About (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide

(6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 124888339) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide
PubChem CID124888339
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name(6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESCc1nn(C(C)C)cc1CN1CCS(=O)(=O)C[C@H](C)C1
InChIInChI=1S/C14H25N3O2S/c1-11(2)17-9-14(13(4)15-17)8-16-5-6-20(18,19)10-12(3)7-16/h9,11-12H,5-8,10H2,1-4H3/t12-/m1/s1
InChIKeyIZAUCUHHTPQXRI-GFCCVEGCSA-N
XLogP1.64
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol
CID 126818902
1-[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]ethanamine
CID 120841022
1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine
CID 82509495
N-methyl-1-[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120838430
[4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]methanamine
CID 120844424
N-[[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-4-yl]methyl]ethanamine
CID 120842543
[3-methyl-1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120846935
4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 118435739
2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine
CID 155393369
(5S,7S)-7-methyl-9-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane
CID 124741907
[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol
CID 126834158
(6S)-4-[(2S)-butan-2-yl]-6-methyl-1,4-thiazepane 1,1-dioxide
CID 124830139

Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide (CID 124888339) is (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide is Cc1nn(C(C)C)cc1CN1CCS(=O)(=O)C[C@H](C)C1.
What is the InChIKey of (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is IZAUCUHHTPQXRI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-11(2)17-9-14(13(4)15-17)8-16-5-6-20(18,19)10-12(3)7-16/h9,11-12H,5-8,10H2,1-4H3/t12-/m1/s1.
What are the key properties of (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide?
(6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 299.44 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-4-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 124888339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).