1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen

C22H31N7O2S — CID 144598708

IUPAC1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen
SMILES[H]/N=C(/c1cnc(NC(=O)N[C@H](COC)c2ccccc2)cc1N)N1CCc2ncsc2C1.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H25N7O2S.3H2/c1-31-12-18(14-5-3-2-4-6-14)27-22(30)28-20-9-16(23)15(10-25-20)21(24)29-8-7-17-19(11-29)32-13-26-17;;;/h2-6,9-10,13,18,24H,7-8,11-12H2,1H3,(H4,23,25,27,28,30);3*1H/b24-21-;;;/t18-;;;/m1.../s1
InChIKeyAAEYZCADDQEHHA-VSARMUPISA-N
MW457.60 g/mol
LogP3.75
Rot. Bonds6

About 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen

1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen (PubChem CID 144598708) has the molecular formula C22H31N7O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen
PubChem CID144598708
Molecular FormulaC22H31N7O2S
Molecular Weight457.60 g/mol
Exact Mass457.23
IUPAC Name1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen
SMILES[H]/N=C(/c1cnc(NC(=O)N[C@H](COC)c2ccccc2)cc1N)N1CCc2ncsc2C1.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H25N7O2S.3H2/c1-31-12-18(14-5-3-2-4-6-14)27-22(30)28-20-9-16(23)15(10-25-20)21(24)29-8-7-17-19(11-29)32-13-26-17;;;/h2-6,9-10,13,18,24H,7-8,11-12H2,1H3,(H4,23,25,27,28,30);3*1H/b24-21-;;;/t18-;;;/m1.../s1
InChIKeyAAEYZCADDQEHHA-VSARMUPISA-N
XLogP3.75
TPSA129.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
CID 144598860
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
2-methoxyethyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123531420
2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate
CID 118373965
(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen
CID 144599441
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 144598671
1-[3-(azetidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea
CID 123521622
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(methylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381189
2-methoxyethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 175921968
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(trifluoromethyl)-2H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555095

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen?
The IUPAC name of 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen (CID 144598708) is 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen?
The canonical SMILES for 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen is [H]/N=C(/c1cnc(NC(=O)N[C@H](COC)c2ccccc2)cc1N)N1CCc2ncsc2C1.[H][H].[H][H].[H][H].
What is the InChIKey of 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen?
The InChIKey is AAEYZCADDQEHHA-VSARMUPISA-N. The full InChI is InChI=1S/C22H25N7O2S.3H2/c1-31-12-18(14-5-3-2-4-6-14)27-22(30)28-20-9-16(23)15(10-25-20)21(24)29-8-7-17-19(11-29)32-13-26-17;;;/h2-6,9-10,13,18,24H,7-8,11-12H2,1H3,(H4,23,25,27,28,30);3*1H/b24-21-;;;/t18-;;;/m1.../s1.
What are the key properties of 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen?
1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen has a molecular weight of 457.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen is sourced from PubChem (CID 144598708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).