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

C22H29N7O3S — CID 18717732

IUPAC2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
SMILESNC(N)=NCCCC(NC(=O)CN1CCNC(Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIInChI=1S/C22H29N7O3S/c23-22(24)27-8-4-7-16(19(31)20-26-10-12-33-20)28-18(30)14-29-11-9-25-17(21(29)32)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16-17,25H,4,7-9,11,13-14H2,(H,28,30)(H4,23,24,27)
InChIKeyCVVJWXLMPOAYBP-UHFFFAOYSA-N
MW471.59 g/mol
LogP-0.09
Rot. Bonds11

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

2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (PubChem CID 18717732) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
PubChem CID18717732
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
SMILESNC(N)=NCCCC(NC(=O)CN1CCNC(Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIInChI=1S/C22H29N7O3S/c23-22(24)27-8-4-7-16(19(31)20-26-10-12-33-20)28-18(30)14-29-11-9-25-17(21(29)32)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16-17,25H,4,7-9,11,13-14H2,(H,28,30)(H4,23,24,27)
InChIKeyCVVJWXLMPOAYBP-UHFFFAOYSA-N
XLogP-0.09
TPSA155.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-benzyl-4-methylperoxysulfanyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
CID 18717737
N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 59883673
N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide
CID 59961588
2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
CID 10099218
N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide
CID 54559165
2-[5-(benzylamino)-2-methylsulfanyl-6-oxopyrimidin-1-yl]-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
CID 20843088
N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetamide
CID 20641725
2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide
CID 59977444
N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide
CID 90837625
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 175670496
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 10963578
(3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide
CID 147495584

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The IUPAC name of 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide (CID 18717732) is 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide.
What is the SMILES notation for 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The canonical SMILES for 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is NC(N)=NCCCC(NC(=O)CN1CCNC(Cc2ccccc2)C1=O)C(=O)c1nccs1.
What is the InChIKey of 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
The InChIKey is CVVJWXLMPOAYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c23-22(24)27-8-4-7-16(19(31)20-26-10-12-33-20)28-18(30)14-29-11-9-25-17(21(29)32)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16-17,25H,4,7-9,11,13-14H2,(H,28,30)(H4,23,24,27).
What are the key properties of 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide?
2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide has a molecular weight of 471.59 g/mol, XLogP of -0.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-oxopiperazin-1-yl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide is sourced from PubChem (CID 18717732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).