N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide

C17H22N6O3S — CID 22888637

IUPACN'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
SMILESNC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H22N6O3S/c18-13(24)7-8-14(25)22-11(5-3-9-21-17(19)20)15(26)16-23-10-4-1-2-6-12(10)27-16/h1-2,4,6,11H,3,5,7-9H2,(H2,18,24)(H,22,25)(H4,19,20,21)
InChIKeyNDNCFZLBXVFWKI-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.28
Rot. Bonds10

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

N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide (PubChem CID 22888637) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
PubChem CID22888637
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC NameN'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
SMILESNC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H22N6O3S/c18-13(24)7-8-14(25)22-11(5-3-9-21-17(19)20)15(26)16-23-10-4-1-2-6-12(10)27-16/h1-2,4,6,11H,3,5,7-9H2,(H2,18,24)(H,22,25)(H4,19,20,21)
InChIKeyNDNCFZLBXVFWKI-UHFFFAOYSA-N
XLogP0.28
TPSA166.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.28
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

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 155450238
actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
CID 22888589
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
CID 129140386
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
CID 22888603
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 166903793
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
(2R,5S)-5-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-[5-(diaminomethylideneamino)pentanoylamino]-4-oxooctanediamide;(2R,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide
CID 161023898
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide
CID 159574053
(2S)-2-[(2-acetamido-3-hydroxypropanoyl)amino]-6-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 155450801
2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 57260545

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide?
The IUPAC name of N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide (CID 22888637) is N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide.
What is the SMILES notation for N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide?
The canonical SMILES for N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide is NC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide?
The InChIKey is NDNCFZLBXVFWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c18-13(24)7-8-14(25)22-11(5-3-9-21-17(19)20)15(26)16-23-10-4-1-2-6-12(10)27-16/h1-2,4,6,11H,3,5,7-9H2,(H2,18,24)(H,22,25)(H4,19,20,21).
What are the key properties of N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide?
N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide has a molecular weight of 390.47 g/mol, XLogP of 0.28, 10 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]butanediamide is sourced from PubChem (CID 22888637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).