(2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide

C15H24N6O3S — CID 125441859

IUPAC(2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
SMILESCNC(=O)C[C@@H]1C(=O)NCCN1C(=O)NCCSCc1nc[nH]c1C
InChIInChI=1S/C15H24N6O3S/c1-10-11(20-9-19-10)8-25-6-4-18-15(24)21-5-3-17-14(23)12(21)7-13(22)16-2/h9,12H,3-8H2,1-2H3,(H,16,22)(H,17,23)(H,18,24)(H,19,20)/t12-/m1/s1
InChIKeyMXFFKPIFWRGXHB-GFCCVEGCSA-N
MW368.46 g/mol
LogP-0.40
Rot. Bonds7

About (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide

(2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 125441859) has the molecular formula C15H24N6O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
PubChem CID125441859
Molecular FormulaC15H24N6O3S
Molecular Weight368.46 g/mol
Exact Mass368.16
IUPAC Name(2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
SMILESCNC(=O)C[C@@H]1C(=O)NCCN1C(=O)NCCSCc1nc[nH]c1C
InChIInChI=1S/C15H24N6O3S/c1-10-11(20-9-19-10)8-25-6-4-18-15(24)21-5-3-17-14(23)12(21)7-13(22)16-2/h9,12H,3-8H2,1-2H3,(H,16,22)(H,17,23)(H,18,24)(H,19,20)/t12-/m1/s1
InChIKeyMXFFKPIFWRGXHB-GFCCVEGCSA-N
XLogP-0.40
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 122564417
2-(4-fluorophenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide
CID 122560681
2-[2-(methylamino)-2-oxoethyl]-3-oxo-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 119074318
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]morpholine-2-carboxamide
CID 56895496
2-[2-(methylamino)-2-oxoethyl]-3-oxo-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxamide
CID 119070408
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585
2-[1-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 65231671
(3R)-1-cyclopentyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-6-oxopiperidine-3-carboxamide
CID 97120250
2-[1-[2-(carbamoylamino)ethylcarbamoyl]-3-oxopiperazin-2-yl]acetic acid
CID 83114279
N-methyl-2-[1-(2-methylsulfanylbenzoyl)-3-oxopiperazin-2-yl]acetamide
CID 91768233
1-[3-(1H-imidazol-5-yl)propyl]-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]urea
CID 13499406
2-[3-oxo-1-(pent-3-ynylcarbamoyl)piperazin-2-yl]acetic acid
CID 116644810

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide (CID 125441859) is (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide is CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)NCCSCc1nc[nH]c1C.
What is the InChIKey of (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is MXFFKPIFWRGXHB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H24N6O3S/c1-10-11(20-9-19-10)8-25-6-4-18-15(24)21-5-3-17-14(23)12(21)7-13(22)16-2/h9,12H,3-8H2,1-2H3,(H,16,22)(H,17,23)(H,18,24)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide?
(2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 368.46 g/mol, XLogP of -0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(methylamino)-2-oxoethyl]-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 125441859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).