3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide

C17H25N3OS — CID 95167825

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide
SMILESCC[C@H](C)N(C)CCNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C17H25N3OS/c1-4-13(2)20(3)12-11-18-16(21)9-10-17-19-14-7-5-6-8-15(14)22-17/h5-8,13H,4,9-12H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyCMRLXLRBHXLWAK-ZDUSSCGKSA-N
MW319.47 g/mol
LogP3.08
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide (PubChem CID 95167825) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide
PubChem CID95167825
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide
SMILESCC[C@H](C)N(C)CCNC(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C17H25N3OS/c1-4-13(2)20(3)12-11-18-16(21)9-10-17-19-14-7-5-6-8-15(14)22-17/h5-8,13H,4,9-12H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyCMRLXLRBHXLWAK-ZDUSSCGKSA-N
XLogP3.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 18104552
1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea
CID 51135284
3-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpropanamide
CID 27741117
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115699694
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
3-(1,3-benzothiazol-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 60654358
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
1-[3-(1,3-benzothiazol-2-yl)propanoylamino]-3-propan-2-ylthiourea
CID 7978198
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide (CID 95167825) is 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide is CC[C@H](C)N(C)CCNC(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide?
The InChIKey is CMRLXLRBHXLWAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-4-13(2)20(3)12-11-18-16(21)9-10-17-19-14-7-5-6-8-15(14)22-17/h5-8,13H,4,9-12H2,1-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide has a molecular weight of 319.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide is sourced from PubChem (CID 95167825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).