2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide

C15H21N3O2S — CID 61359466

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Sc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H21N3O2S/c1-9(2)6-7-17-14(19)10(3)21-15-18-12-8-11(16)4-5-13(12)20-15/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,19)
InChIKeyGCGFGVDDIBBHPF-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.05
Rot. Bonds6

About 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide (PubChem CID 61359466) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide
PubChem CID61359466
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)Sc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H21N3O2S/c1-9(2)6-7-17-14(19)10(3)21-15-18-12-8-11(16)4-5-13(12)20-15/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,19)
InChIKeyGCGFGVDDIBBHPF-UHFFFAOYSA-N
XLogP3.05
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-butan-2-ylpropanamide
CID 61359463
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]butan-2-ol
CID 107770293
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 43303746
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 79890299
5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 3386621
2-(2-methyl-1,3-benzoxazol-5-yl)-N-(3-methylbutyl)acetamide
CID 110773848
N-[4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]phenyl]acetamide
CID 79881629
2-[(5-amino-1,3-benzoxazol-2-yl)sulfinyl]-N-(2-methylpropyl)acetamide
CID 61367514

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide (CID 61359466) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)Sc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide?
The InChIKey is GCGFGVDDIBBHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9(2)6-7-17-14(19)10(3)21-15-18-12-8-11(16)4-5-13(12)20-15/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,19).
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide has a molecular weight of 307.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 61359466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).