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

C21H27N3O3S — CID 7838220

IUPAC2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1nc2c(s1)CCCC2)C(C)C
InChIInChI=1S/C21H27N3O3S/c1-4-27-16-11-7-5-9-14(16)19(25)23-18(13(2)3)20(26)24-21-22-15-10-6-8-12-17(15)28-21/h5,7,9,11,13,18H,4,6,8,10,12H2,1-3H3,(H,23,25)(H,22,24,26)/t18-/m0/s1
InChIKeyDIIXNGDAGALFHX-SFHVURJKSA-N
MW401.53 g/mol
LogP3.81
Rot. Bonds7

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

2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (PubChem CID 7838220) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
PubChem CID7838220
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)Nc1nc2c(s1)CCCC2)C(C)C
InChIInChI=1S/C21H27N3O3S/c1-4-27-16-11-7-5-9-14(16)19(25)23-18(13(2)3)20(26)24-21-22-15-10-6-8-12-17(15)28-21/h5,7,9,11,13,18H,4,6,8,10,12H2,1-3H3,(H,23,25)(H,22,24,26)/t18-/m0/s1
InChIKeyDIIXNGDAGALFHX-SFHVURJKSA-N
XLogP3.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide (CID 7838220) is 2-ethoxy-N-[(2S)-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-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1nc2c(s1)CCCC2)C(C)C.
What is the InChIKey of 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
The InChIKey is DIIXNGDAGALFHX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-27-16-11-7-5-9-14(16)19(25)23-18(13(2)3)20(26)24-21-22-15-10-6-8-12-17(15)28-21/h5,7,9,11,13,18H,4,6,8,10,12H2,1-3H3,(H,23,25)(H,22,24,26)/t18-/m0/s1.
What are the key properties of 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide?
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide has a molecular weight of 401.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide is sourced from PubChem (CID 7838220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).