N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine

C26H24N6OS — CID 146518822

IUPACN-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine
SMILESCNCSc1ncc(-c2ccc3c4ccc(-c5cnc(C(C)C)[nH]5)cc4c4cnoc4c3c2)[nH]1
InChIInChI=1S/C26H24N6OS/c1-14(2)25-28-11-22(31-25)15-4-6-17-18-7-5-16(23-12-29-26(32-23)34-13-27-3)9-20(18)24-21(10-30-33-24)19(17)8-15/h4-12,14,27H,13H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDFWPXSAIVSRGNX-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.31
Rot. Bonds6

About N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine

N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine (PubChem CID 146518822) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine
PubChem CID146518822
Molecular FormulaC26H24N6OS
Molecular Weight468.59 g/mol
Exact Mass468.17
IUPAC NameN-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine
SMILESCNCSc1ncc(-c2ccc3c4ccc(-c5cnc(C(C)C)[nH]5)cc4c4cnoc4c3c2)[nH]1
InChIInChI=1S/C26H24N6OS/c1-14(2)25-28-11-22(31-25)15-4-6-17-18-7-5-16(23-12-29-26(32-23)34-13-27-3)9-20(18)24-21(10-30-33-24)19(17)8-15/h4-12,14,27H,13H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyDFWPXSAIVSRGNX-UHFFFAOYSA-N
XLogP6.31
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine?
The IUPAC name of N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine (CID 146518822) is N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine.
What is the SMILES notation for N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine?
The canonical SMILES for N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine is CNCSc1ncc(-c2ccc3c4ccc(-c5cnc(C(C)C)[nH]5)cc4c4cnoc4c3c2)[nH]1.
What is the InChIKey of N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine?
The InChIKey is DFWPXSAIVSRGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-14(2)25-28-11-22(31-25)15-4-6-17-18-7-5-16(23-12-29-26(32-23)34-13-27-3)9-20(18)24-21(10-30-33-24)19(17)8-15/h4-12,14,27H,13H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine?
N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine has a molecular weight of 468.59 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[[5-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[9,10-d][1,2]oxazol-10-yl]-1H-imidazol-2-yl]sulfanyl]methanamine is sourced from PubChem (CID 146518822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).