1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea

C21H23N7OS — CID 144598860

IUPAC1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
SMILES[H]/N=C(/c1cnc(NC(=O)N[C@H](C)c2ccccc2)cc1N)N1CCc2ncsc2C1
InChIInChI=1S/C21H23N7OS/c1-13(14-5-3-2-4-6-14)26-21(29)27-19-9-16(22)15(10-24-19)20(23)28-8-7-17-18(11-28)30-12-25-17/h2-6,9-10,12-13,23H,7-8,11H2,1H3,(H4,22,24,26,27,29)/b23-20-/t13-/m1/s1
InChIKeyTYWPLVRRLCRXCK-FRDGFDPKSA-N
MW421.53 g/mol
LogP3.39
Rot. Bonds4

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

1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 144598860) has the molecular formula C21H23N7OS and a molecular weight of 421.53 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-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID144598860
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
SMILES[H]/N=C(/c1cnc(NC(=O)N[C@H](C)c2ccccc2)cc1N)N1CCc2ncsc2C1
InChIInChI=1S/C21H23N7OS/c1-13(14-5-3-2-4-6-14)26-21(29)27-19-9-16(22)15(10-24-19)20(23)28-8-7-17-18(11-28)30-12-25-17/h2-6,9-10,12-13,23H,7-8,11H2,1H3,(H4,22,24,26,27,29)/b23-20-/t13-/m1/s1
InChIKeyTYWPLVRRLCRXCK-FRDGFDPKSA-N
XLogP3.39
TPSA120.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea with MolForge

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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-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen
CID 144598708
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
N-[amino-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]-3-pyridinyl]methylidene]-2-methylpropanamide
CID 135293439
1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
CID 123347814
1-[4-amino-5-(N'-methylcarbamimidoyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 135293192
1-(4-amino-6-ethyl-5-imino-7,8-dihydro-1,6-naphthyridin-2-yl)-3-(1-phenylethyl)urea
CID 135293200
1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
CID 123235333
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
1-[3-(6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 118381407
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
methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate
CID 123473234

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-[(1R)-1-phenylethyl]urea?
The IUPAC name of 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) is 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea.
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-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea is [H]/N=C(/c1cnc(NC(=O)N[C@H](C)c2ccccc2)cc1N)N1CCc2ncsc2C1.
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-[(1R)-1-phenylethyl]urea?
The InChIKey is TYWPLVRRLCRXCK-FRDGFDPKSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-13(14-5-3-2-4-6-14)26-21(29)27-19-9-16(22)15(10-24-19)20(23)28-8-7-17-18(11-28)30-12-25-17/h2-6,9-10,12-13,23H,7-8,11H2,1H3,(H4,22,24,26,27,29)/b23-20-/t13-/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-[(1R)-1-phenylethyl]urea?
1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 421.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 144598860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).