4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine

C13H23N3O2S2 — CID 103382069

IUPAC4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine
SMILESCC(C)C1CCCN(c2snc(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C13H23N3O2S2/c1-9(2)10-5-4-7-16(8-6-10)13-11(20(3,17)18)12(14)15-19-13/h9-10H,4-8H2,1-3H3,(H2,14,15)
InChIKeyPXWJVIJIGDCSCO-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.39
Rot. Bonds3

About 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine

4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine (PubChem CID 103382069) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine.

Molecular Properties

Compound Name4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine
PubChem CID103382069
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine
SMILESCC(C)C1CCCN(c2snc(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C13H23N3O2S2/c1-9(2)10-5-4-7-16(8-6-10)13-11(20(3,17)18)12(14)15-19-13/h9-10H,4-8H2,1-3H3,(H2,14,15)
InChIKeyPXWJVIJIGDCSCO-UHFFFAOYSA-N
XLogP2.39
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropylsulfonyl-5-(4-propan-2-ylpiperidin-1-yl)-1,2-thiazol-3-amine
CID 103505423
4-methylsulfonyl-5-(4-propylpiperidin-1-yl)-1,2-thiazol-3-amine
CID 103380926
5-(4-tert-butylpiperidin-1-yl)-4-methylsulfonyl-1,2-thiazol-3-amine
CID 103379610
5-(4,4-dimethylpiperidin-1-yl)-4-methylsulfonyl-1,2-thiazol-3-amine
CID 103381662
1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)piperidine-3-carboxamide
CID 103381033
4-methylsulfonyl-5-(1,4-oxazepan-4-yl)-1,2-thiazol-3-amine
CID 103381681
5-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfonyl-1,2-thiazol-3-amine
CID 103381614
N-[1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)pyrrolidin-3-yl]acetamide
CID 103384147
4-methylsulfonyl-5-(3-piperidin-1-ylpyrrolidin-1-yl)-1,2-thiazol-3-amine
CID 103381800
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methylsulfonyl-1,2-thiazol-3-amine
CID 103382138
4-methyl-5-(3-propan-2-ylpyrrolidin-1-yl)-1,2-thiazol-3-amine
CID 103365241
5-(2,6-dimethylthiomorpholin-4-yl)-4-methylsulfonyl-1,2-thiazol-3-amine
CID 103382034

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine?
The IUPAC name of 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine (CID 103382069) is 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine.
What is the SMILES notation for 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine?
The canonical SMILES for 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine is CC(C)C1CCCN(c2snc(N)c2S(C)(=O)=O)CC1.
What is the InChIKey of 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine?
The InChIKey is PXWJVIJIGDCSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-9(2)10-5-4-7-16(8-6-10)13-11(20(3,17)18)12(14)15-19-13/h9-10H,4-8H2,1-3H3,(H2,14,15).
What are the key properties of 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine?
4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine has a molecular weight of 317.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5-(4-propan-2-ylazepan-1-yl)-1,2-thiazol-3-amine is sourced from PubChem (CID 103382069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).