N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide

C19H26N6O2S — CID 22888620

IUPACN-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
SMILESNC(N)=NCCCC(NC(=O)C1CCCNC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H26N6O2S/c20-19(21)23-10-4-7-14(24-17(27)12-5-3-9-22-11-12)16(26)18-25-13-6-1-2-8-15(13)28-18/h1-2,6,8,12,14,22H,3-5,7,9-11H2,(H,24,27)(H4,20,21,23)
InChIKeyHIEBJEIPAUKNGE-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.02
Rot. Bonds8

About N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide (PubChem CID 22888620) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
PubChem CID22888620
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
SMILESNC(N)=NCCCC(NC(=O)C1CCCNC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H26N6O2S/c20-19(21)23-10-4-7-14(24-17(27)12-5-3-9-22-11-12)16(26)18-25-13-6-1-2-8-15(13)28-18/h1-2,6,8,12,14,22H,3-5,7,9-11H2,(H,24,27)(H4,20,21,23)
InChIKeyHIEBJEIPAUKNGE-UHFFFAOYSA-N
XLogP1.02
TPSA135.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
CID 121250154
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
CID 22888603
2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 57260545
N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
CID 22888637
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 20707867
(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
CID 129140386
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 155450238
actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen
CID 160864758
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 22888635
actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
CID 22888589
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide (CID 22888620) is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide is NC(N)=NCCCC(NC(=O)C1CCCNC1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide?
The InChIKey is HIEBJEIPAUKNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c20-19(21)23-10-4-7-14(24-17(27)12-5-3-9-22-11-12)16(26)18-25-13-6-1-2-8-15(13)28-18/h1-2,6,8,12,14,22H,3-5,7,9-11H2,(H,24,27)(H4,20,21,23).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide?
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 22888620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).