4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide

C19H27N3O2S — CID 142442600

IUPAC4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide
SMILESCC(C)c1ccc2nc(CCCNC(=O)C3(N)CCOCC3)sc2c1
InChIInChI=1S/C19H27N3O2S/c1-13(2)14-5-6-15-16(12-14)25-17(22-15)4-3-9-21-18(23)19(20)7-10-24-11-8-19/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,23)
InChIKeyZELSIRKCSADVTA-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.98
Rot. Bonds6

About 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide

4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide (PubChem CID 142442600) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide
PubChem CID142442600
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide
SMILESCC(C)c1ccc2nc(CCCNC(=O)C3(N)CCOCC3)sc2c1
InChIInChI=1S/C19H27N3O2S/c1-13(2)14-5-6-15-16(12-14)25-17(22-15)4-3-9-21-18(23)19(20)7-10-24-11-8-19/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,23)
InChIKeyZELSIRKCSADVTA-UHFFFAOYSA-N
XLogP2.98
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide (CID 142442600) is 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide is CC(C)c1ccc2nc(CCCNC(=O)C3(N)CCOCC3)sc2c1.
What is the InChIKey of 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide?
The InChIKey is ZELSIRKCSADVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-13(2)14-5-6-15-16(12-14)25-17(22-15)4-3-9-21-18(23)19(20)7-10-24-11-8-19/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,23).
What are the key properties of 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide?
4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]oxane-4-carboxamide is sourced from PubChem (CID 142442600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).