2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide

C20H25N3O2S — CID 15945041

IUPAC2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
SMILESCc1ccccc1C(=O)NC(C(=O)Nc1nc2c(s1)CCCC2)C(C)C
InChIInChI=1S/C20H25N3O2S/c1-12(2)17(22-18(24)14-9-5-4-8-13(14)3)19(25)23-20-21-15-10-6-7-11-16(15)26-20/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3,(H,22,24)(H,21,23,25)
InChIKeyKKWXDPSDTQJNJB-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.72
Rot. Bonds5

About 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide

2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (PubChem CID 15945041) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
PubChem CID15945041
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
SMILESCc1ccccc1C(=O)NC(C(=O)Nc1nc2c(s1)CCCC2)C(C)C
InChIInChI=1S/C20H25N3O2S/c1-12(2)17(22-18(24)14-9-5-4-8-13(14)3)19(25)23-20-21-15-10-6-7-11-16(15)26-20/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3,(H,22,24)(H,21,23,25)
InChIKeyKKWXDPSDTQJNJB-UHFFFAOYSA-N
XLogP3.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (CID 15945041) is 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is Cc1ccccc1C(=O)NC(C(=O)Nc1nc2c(s1)CCCC2)C(C)C.
What is the InChIKey of 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The InChIKey is KKWXDPSDTQJNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-12(2)17(22-18(24)14-9-5-4-8-13(14)3)19(25)23-20-21-15-10-6-7-11-16(15)26-20/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3,(H,22,24)(H,21,23,25).
What are the key properties of 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide has a molecular weight of 371.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 15945041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).