tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate

C19H26N4O3S — CID 22888646

IUPACtert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
SMILESC/C(N)=N\CCCC(NC(=O)OC(C)(C)C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H26N4O3S/c1-12(20)21-11-7-9-14(23-18(25)26-19(2,3)4)16(24)17-22-13-8-5-6-10-15(13)27-17/h5-6,8,10,14H,7,9,11H2,1-4H3,(H2,20,21)(H,23,25)
InChIKeyJEVUSBDOXUIMLW-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate

tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate (PubChem CID 22888646) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
PubChem CID22888646
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Nametert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
SMILESC/C(N)=N\CCCC(NC(=O)OC(C)(C)C)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H26N4O3S/c1-12(20)21-11-7-9-14(23-18(25)26-19(2,3)4)16(24)17-22-13-8-5-6-10-15(13)27-17/h5-6,8,10,14H,7,9,11H2,1-4H3,(H2,20,21)(H,23,25)
InChIKeyJEVUSBDOXUIMLW-UHFFFAOYSA-N
XLogP3.53
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
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

benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 121250233
tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate
CID 175811081
actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide
CID 58735051
(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
CID 129140386
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 155450238
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
CID 22888637
actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
CID 22888589
benzyl N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46882063
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
CID 22888603

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate (CID 22888646) is tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate is C/C(N)=N\CCCC(NC(=O)OC(C)(C)C)C(=O)c1nc2ccccc2s1.
What is the InChIKey of tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate?
The InChIKey is JEVUSBDOXUIMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-12(20)21-11-7-9-14(23-18(25)26-19(2,3)4)16(24)17-22-13-8-5-6-10-15(13)27-17/h5-6,8,10,14H,7,9,11H2,1-4H3,(H2,20,21)(H,23,25).
What are the key properties of tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate?
tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate has a molecular weight of 390.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 22888646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).