N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride

C17H25ClN6O5S — CID 160982994

IUPACN'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride
SMILESCN1CCN(C(=O)[C@H](CNC(=O)C(N)=O)NC(=O)c2nc3c(s2)COCC3)CC1.Cl
InChIInChI=1S/C17H24N6O5S.ClH/c1-22-3-5-23(6-4-22)17(27)11(8-19-14(25)13(18)24)20-15(26)16-21-10-2-7-28-9-12(10)29-16;/h11H,2-9H2,1H3,(H2,18,24)(H,19,25)(H,20,26);1H/t11-;/m0./s1
InChIKeyFNFCPQMRPYIPLO-MERQFXBCSA-N
MW460.94 g/mol
LogP-1.89
Rot. Bonds5

About N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride

N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride (PubChem CID 160982994) has the molecular formula C17H25ClN6O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride.

Molecular Properties

Compound NameN'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride
PubChem CID160982994
Molecular FormulaC17H25ClN6O5S
Molecular Weight460.94 g/mol
Exact Mass460.13
IUPAC NameN'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride
SMILESCN1CCN(C(=O)[C@H](CNC(=O)C(N)=O)NC(=O)c2nc3c(s2)COCC3)CC1.Cl
InChIInChI=1S/C17H24N6O5S.ClH/c1-22-3-5-23(6-4-22)17(27)11(8-19-14(25)13(18)24)20-15(26)16-21-10-2-7-28-9-12(10)29-16;/h11H,2-9H2,1H3,(H2,18,24)(H,19,25)(H,20,26);1H/t11-;/m0./s1
InChIKeyFNFCPQMRPYIPLO-MERQFXBCSA-N
XLogP-1.89
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride?
The IUPAC name of N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride (CID 160982994) is N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride.
What is the SMILES notation for N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride?
The canonical SMILES for N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride is CN1CCN(C(=O)[C@H](CNC(=O)C(N)=O)NC(=O)c2nc3c(s2)COCC3)CC1.Cl.
What is the InChIKey of N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride?
The InChIKey is FNFCPQMRPYIPLO-MERQFXBCSA-N. The full InChI is InChI=1S/C17H24N6O5S.ClH/c1-22-3-5-23(6-4-22)17(27)11(8-19-14(25)13(18)24)20-15(26)16-21-10-2-7-28-9-12(10)29-16;/h11H,2-9H2,1H3,(H2,18,24)(H,19,25)(H,20,26);1H/t11-;/m0./s1.
What are the key properties of N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride?
N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride has a molecular weight of 460.94 g/mol, XLogP of -1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxamide;hydrochloride is sourced from PubChem (CID 160982994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).