methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride

C16H21ClN4O4S — CID 120921065

IUPACmethyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(-c2csc(NC(=O)C3(CN)CCOCC3)n2)c[nH]1.Cl
InChIInChI=1S/C16H20N4O4S.ClH/c1-23-13(21)11-6-10(7-18-11)12-8-25-15(19-12)20-14(22)16(9-17)2-4-24-5-3-16;/h6-8,18H,2-5,9,17H2,1H3,(H,19,20,22);1H
InChIKeyGJDOUFATTLERAZ-UHFFFAOYSA-N
MW400.89 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride

methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 120921065) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID120921065
Molecular FormulaC16H21ClN4O4S
Molecular Weight400.89 g/mol
Exact Mass400.10
IUPAC Namemethyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(-c2csc(NC(=O)C3(CN)CCOCC3)n2)c[nH]1.Cl
InChIInChI=1S/C16H20N4O4S.ClH/c1-23-13(21)11-6-10(7-18-11)12-8-25-15(19-12)20-14(22)16(9-17)2-4-24-5-3-16;/h6-8,18H,2-5,9,17H2,1H3,(H,19,20,22);1H
InChIKeyGJDOUFATTLERAZ-UHFFFAOYSA-N
XLogP2.04
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
4-(aminomethyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]oxane-4-carboxamide;hydrochloride
CID 120917994
4-(aminomethyl)-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;hydrochloride
CID 120916927
methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 30710746
4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 120918759
methyl 4-[2-[4-(methylamino)butanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702153
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-methyl-3-(methylamino)propanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119702173
4-(aminomethyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)oxane-4-carboxamide
CID 115439495
4-[2-[(1-aminocyclopentanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide;hydrochloride
CID 119277924
methyl 4-[2-(1,3-thiazolidine-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119277942

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride (CID 120921065) is methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride is COC(=O)c1cc(-c2csc(NC(=O)C3(CN)CCOCC3)n2)c[nH]1.Cl.
What is the InChIKey of methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is GJDOUFATTLERAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S.ClH/c1-23-13(21)11-6-10(7-18-11)12-8-25-15(19-12)20-14(22)16(9-17)2-4-24-5-3-16;/h6-8,18H,2-5,9,17H2,1H3,(H,19,20,22);1H.
What are the key properties of methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride?
methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 400.89 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 120921065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).