methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride

C14H19ClN4O3S — CID 119702153

IUPACmethyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCNCCCC(=O)Nc1nc(-c2c[nH]c(C(=O)OC)c2)cs1.Cl
InChIInChI=1S/C14H18N4O3S.ClH/c1-15-5-3-4-12(19)18-14-17-11(8-22-14)9-6-10(16-7-9)13(20)21-2;/h6-8,15-16H,3-5H2,1-2H3,(H,17,18,19);1H
InChIKeyJANHTMRNDALVST-UHFFFAOYSA-N
MW358.85 g/mol
LogP2.28
Rot. Bonds7

About methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride

methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 119702153) has the molecular formula C14H19ClN4O3S and a molecular weight of 358.85 g/mol. Its IUPAC name is methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID119702153
Molecular FormulaC14H19ClN4O3S
Molecular Weight358.85 g/mol
Exact Mass358.09
IUPAC Namemethyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCNCCCC(=O)Nc1nc(-c2c[nH]c(C(=O)OC)c2)cs1.Cl
InChIInChI=1S/C14H18N4O3S.ClH/c1-15-5-3-4-12(19)18-14-17-11(8-22-14)9-6-10(16-7-9)13(20)21-2;/h6-8,15-16H,3-5H2,1-2H3,(H,17,18,19);1H
InChIKeyJANHTMRNDALVST-UHFFFAOYSA-N
XLogP2.28
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 4-[2-[[2-methyl-3-(methylamino)propanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702173
methyl 4-[2-[[2-(4-iodophenoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55548975
methyl 4-[2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55651520
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
methyl 4-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 86991183
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(methylamino)butanamide
CID 119677128
methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38158942
methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 120921065
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
methyl 4-[2-[(2-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71943404
methyl 4-[2-[(2-pyrrolidin-2-ylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702186
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-4-(methylamino)butanamide
CID 119687104

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride (CID 119702153) is methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride is CNCCCC(=O)Nc1nc(-c2c[nH]c(C(=O)OC)c2)cs1.Cl.
What is the InChIKey of methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is JANHTMRNDALVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S.ClH/c1-15-5-3-4-12(19)18-14-17-11(8-22-14)9-6-10(16-7-9)13(20)21-2;/h6-8,15-16H,3-5H2,1-2H3,(H,17,18,19);1H.
What are the key properties of methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride?
methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 358.85 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 119702153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).