N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

C11H17N5O2S — CID 127042545

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C11H17N5O2S/c1-7(17)16-8(3-2-4-15-11(12)13)9(18)10-14-5-6-19-10/h5-6,8H,2-4H2,1H3,(H,16,17)(H4,12,13,15)/t8-/m0/s1
InChIKeyMKIFOMQJVLQJPK-QMMMGPOBSA-N
MW283.36 g/mol
LogP-0.12
Rot. Bonds7

About N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide

N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (PubChem CID 127042545) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
PubChem CID127042545
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C11H17N5O2S/c1-7(17)16-8(3-2-4-15-11(12)13)9(18)10-14-5-6-19-10/h5-6,8H,2-4H2,1H3,(H,16,17)(H4,12,13,15)/t8-/m0/s1
InChIKeyMKIFOMQJVLQJPK-QMMMGPOBSA-N
XLogP-0.12
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 5-0.12
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

Ac-Lys-Gln-Leu-Arg-thiazol-2-yl
CID 118721642
Ac-Arg-Gln-Leu-Arg-thiazol-2-yl
CID 118721647
Ac-Lys-Arg-Leu-Arg-thiazol-2-yl
CID 118721649
Ac-Arg-Lys-Leu-Arg-thiazol-2-yl
CID 118721659
Ac-Lys-Gln-Leu-D-Arg-thiazol-2-yl
CID 127042186
Glycinamide, D-arginyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(2-thiazolylcarbonyl)butyl]-
CID 9933675
2-[(S)-3-(3-Guanidino-propyl)-2-oxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376514
2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376700
2-[(S)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376731
Ac-Gln-Leu-Arg-thiazol-2-yl
CID 127042541
Ac-Gln-Leu-D-Arg-thiazol-2-yl
CID 127042542
Ac-Leu-Arg-thiazol-2-yl
CID 127042543

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (CID 127042545) is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The InChIKey is MKIFOMQJVLQJPK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N5O2S/c1-7(17)16-8(3-2-4-15-11(12)13)9(18)10-14-5-6-19-10/h5-6,8H,2-4H2,1H3,(H,16,17)(H4,12,13,15)/t8-/m0/s1.
What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide has a molecular weight of 283.36 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is sourced from PubChem (CID 127042545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).