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

C19H25N5O2S — CID 3348131

IUPACN-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide
SMILESNC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)
InChIKeyNQABUEUFRXDDFI-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.21
Rot. Bonds8

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

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide (PubChem CID 3348131) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide
PubChem CID3348131
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide
SMILESNC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)
InChIKeyNQABUEUFRXDDFI-UHFFFAOYSA-N
XLogP2.21
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Rwj-56423
CID 5287596
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11444632
inhibitor 1 [Colombo et al., 2012]
CID 70689167
Ms-QFR-Kbt
CID 135169285
Rwj-51084
CID 5289320
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11227031
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide (CID 3348131) is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide is NC(N)=NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide?
The InChIKey is NQABUEUFRXDDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22).
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide?
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]cyclopentanecarboxamide is sourced from PubChem (CID 3348131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).