N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide

C19H25N3O2S — CID 158252985

IUPACN-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide
SMILES[H]/N=C(\C)CCCC[C@H](NC(=O)CCC)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H25N3O2S/c1-3-8-17(23)21-15(11-5-4-9-13(2)20)18(24)19-22-14-10-6-7-12-16(14)25-19/h6-7,10,12,15,20H,3-5,8-9,11H2,1-2H3,(H,21,23)/b20-13+/t15-/m0/s1
InChIKeyJNYMMNRDUCORIA-NPRIEWAGSA-N
MW359.50 g/mol
LogP4.36
Rot. Bonds10

About N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide

N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide (PubChem CID 158252985) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide
PubChem CID158252985
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC NameN-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide
SMILES[H]/N=C(\C)CCCC[C@H](NC(=O)CCC)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H25N3O2S/c1-3-8-17(23)21-15(11-5-4-9-13(2)20)18(24)19-22-14-10-6-7-12-16(14)25-19/h6-7,10,12,15,20H,3-5,8-9,11H2,1-2H3,(H,21,23)/b20-13+/t15-/m0/s1
InChIKeyJNYMMNRDUCORIA-NPRIEWAGSA-N
XLogP4.36
TPSA82.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 155450238
N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
CID 22888637
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-methoxycyclohexane-1-carboxamide
CID 121262730
(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
CID 129140386
actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
CID 22888589
N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 121262707
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
CID 145061321
N-[(1S)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032066
N-[(1R)-1-(1,3-benzothiazol-2-ylsulfanyl)-2,2,2-trichloroethyl]butanamide
CID 7032065

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide?
The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide (CID 158252985) is N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide is [H]/N=C(\C)CCCC[C@H](NC(=O)CCC)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide?
The InChIKey is JNYMMNRDUCORIA-NPRIEWAGSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-3-8-17(23)21-15(11-5-4-9-13(2)20)18(24)19-22-14-10-6-7-12-16(14)25-19/h6-7,10,12,15,20H,3-5,8-9,11H2,1-2H3,(H,21,23)/b20-13+/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide?
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide has a molecular weight of 359.50 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide is sourced from PubChem (CID 158252985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).