3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide

C16H21N3O4S2 — CID 1396986

IUPAC3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIInChI=1S/C16H21N3O4S2/c1-11(2)9-15(20)18-16-17-13-4-3-12(10-14(13)24-16)25(21,22)19-5-7-23-8-6-19/h3-4,10-11H,5-9H2,1-2H3,(H,17,18,20)
InChIKeyALDZWBQIVNASPF-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.30
Rot. Bonds5

About 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide

3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 1396986) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID1396986
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIInChI=1S/C16H21N3O4S2/c1-11(2)9-15(20)18-16-17-13-4-3-12(10-14(13)24-16)25(21,22)19-5-7-23-8-6-19/h3-4,10-11H,5-9H2,1-2H3,(H,17,18,20)
InChIKeyALDZWBQIVNASPF-UHFFFAOYSA-N
XLogP2.30
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide (CID 1396986) is 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide is CC(C)CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1.
What is the InChIKey of 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is ALDZWBQIVNASPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-11(2)9-15(20)18-16-17-13-4-3-12(10-14(13)24-16)25(21,22)19-5-7-23-8-6-19/h3-4,10-11H,5-9H2,1-2H3,(H,17,18,20).
What are the key properties of 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide?
3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 383.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 1396986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).