(7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C14H24N2O2S2 — CID 97323740

IUPAC(7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCc1nc2c(s1)[C@@H](N[C@H](C)CCS(C)(=O)=O)CCC2
InChIInChI=1S/C14H24N2O2S2/c1-4-13-16-12-7-5-6-11(14(12)19-13)15-10(2)8-9-20(3,17)18/h10-11,15H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyDBYBVYIPWHCXAN-MNOVXSKESA-N
MW316.49 g/mol
LogP2.50
Rot. Bonds6

About (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

(7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 97323740) has the molecular formula C14H24N2O2S2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name(7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID97323740
Molecular FormulaC14H24N2O2S2
Molecular Weight316.49 g/mol
Exact Mass316.13
IUPAC Name(7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCc1nc2c(s1)[C@@H](N[C@H](C)CCS(C)(=O)=O)CCC2
InChIInChI=1S/C14H24N2O2S2/c1-4-13-16-12-7-5-6-11(14(12)19-13)15-10(2)8-9-20(3,17)18/h10-11,15H,4-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyDBYBVYIPWHCXAN-MNOVXSKESA-N
XLogP2.50
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine with MolForge

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Related Compounds

2-ethyl-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 91659963
2-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 115705607
2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62473645
N-ethyl-2-(2-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 113391637
2-ethyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 84595467
(7R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 97108466
3-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-methylamino]-2-methyl-3-oxopropanoic acid
CID 122066258
2-butyl-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 79411549
N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 65128529
1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one
CID 75383030
2-(3,3-dimethylbutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 114211917
(7S)-N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 97229799

Frequently Asked Questions

What is the IUPAC name of (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 97323740) is (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCc1nc2c(s1)[C@@H](N[C@H](C)CCS(C)(=O)=O)CCC2.
What is the InChIKey of (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is DBYBVYIPWHCXAN-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24N2O2S2/c1-4-13-16-12-7-5-6-11(14(12)19-13)15-10(2)8-9-20(3,17)18/h10-11,15H,4-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
(7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 316.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-ethyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 97323740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).