N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide

C17H20N6OS — CID 89091202

IUPACN-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
SMILESC=C/C=C(\N=C(/N)C1(C)CC1)c1sc(NC(=O)n2ccnc2)nc1C
InChIInChI=1S/C17H20N6OS/c1-4-5-12(21-14(18)17(3)6-7-17)13-11(2)20-15(25-13)22-16(24)23-9-8-19-10-23/h4-5,8-10H,1,6-7H2,2-3H3,(H2,18,21)(H,20,22,24)/b12-5-
InChIKeyIOAAMWJDCCTPEM-XGICHPGQSA-N
MW356.46 g/mol
LogP3.41
Rot. Bonds5

About N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide

N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide (PubChem CID 89091202) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
PubChem CID89091202
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC NameN-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
SMILESC=C/C=C(\N=C(/N)C1(C)CC1)c1sc(NC(=O)n2ccnc2)nc1C
InChIInChI=1S/C17H20N6OS/c1-4-5-12(21-14(18)17(3)6-7-17)13-11(2)20-15(25-13)22-16(24)23-9-8-19-10-23/h4-5,8-10H,1,6-7H2,2-3H3,(H2,18,21)(H,20,22,24)/b12-5-
InChIKeyIOAAMWJDCCTPEM-XGICHPGQSA-N
XLogP3.41
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The IUPAC name of N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide (CID 89091202) is N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide.
What is the SMILES notation for N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The canonical SMILES for N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide is C=C/C=C(\N=C(/N)C1(C)CC1)c1sc(NC(=O)n2ccnc2)nc1C.
What is the InChIKey of N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The InChIKey is IOAAMWJDCCTPEM-XGICHPGQSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-4-5-12(21-14(18)17(3)6-7-17)13-11(2)20-15(25-13)22-16(24)23-9-8-19-10-23/h4-5,8-10H,1,6-7H2,2-3H3,(H2,18,21)(H,20,22,24)/b12-5-.
What are the key properties of N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide has a molecular weight of 356.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1Z)-1-[[amino-(1-methylcyclopropyl)methylidene]amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide is sourced from PubChem (CID 89091202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).