N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide

C19H25N3OS — CID 100839288

IUPACN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2s1)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C19H25N3OS/c23-18(20-14-11-13-22-12-4-3-7-16(14)22)9-5-10-19-21-15-6-1-2-8-17(15)24-19/h1-2,6,8,14,16H,3-5,7,9-13H2,(H,20,23)/t14-,16-/m0/s1
InChIKeySXBOBFYHVWMRNP-HOCLYGCPSA-N
MW343.50 g/mol
LogP3.36
Rot. Bonds5

About N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide (PubChem CID 100839288) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
PubChem CID100839288
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide
SMILESO=C(CCCc1nc2ccccc2s1)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C19H25N3OS/c23-18(20-14-11-13-22-12-4-3-7-16(14)22)9-5-10-19-21-15-6-1-2-8-17(15)24-19/h1-2,6,8,14,16H,3-5,7,9-13H2,(H,20,23)/t14-,16-/m0/s1
InChIKeySXBOBFYHVWMRNP-HOCLYGCPSA-N
XLogP3.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide (CID 100839288) is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide is O=C(CCCc1nc2ccccc2s1)N[C@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide?
The InChIKey is SXBOBFYHVWMRNP-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H25N3OS/c23-18(20-14-11-13-22-12-4-3-7-16(14)22)9-5-10-19-21-15-6-1-2-8-17(15)24-19/h1-2,6,8,14,16H,3-5,7,9-13H2,(H,20,23)/t14-,16-/m0/s1.
What are the key properties of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide?
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide has a molecular weight of 343.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 100839288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).